2-tert-butylbenzonitrile;1-tert-butyl-2-chlorobenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-3,5-difluoro-2-methoxybenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;3-tert-butyl-5-fluorobenzonitrile;1-tert-butyl-4-fluoro-2-methoxybenzene;2-tert-butyl-4-fluoro-1-methoxybenzene;1-tert-butyl-4-fluoro-2-methylbenzene;2-tert-butyl-4-fluoro-1-methylbenzene;1-tert-butyl-2-methoxybenzene;3-tert-butyl-4-methoxybenzonitrile;1-tert-butyl-2-methylbenzene;3-tert-butyl-5-methylbenzonitrile;5-tert-butylquinoline

C188H245ClF11N5O5 — CID 157472875

IUPAC2-tert-butylbenzonitrile;1-tert-butyl-2-chlorobenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-3,5-difluoro-2-methoxybenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;3-tert-butyl-5-fluorobenzonitrile;1-tert-butyl-4-fluoro-2-methoxybenzene;2-tert-butyl-4-fluoro-1-methoxybenzene;1-tert-butyl-4-fluoro-2-methylbenzene;2-tert-butyl-4-fluoro-1-methylbenzene;1-tert-butyl-2-methoxybenzene;3-tert-butyl-4-methoxybenzonitrile;1-tert-butyl-2-methylbenzene;3-tert-butyl-5-methylbenzonitrile;5-tert-butylquinoline
SMILESCC(C)(C)c1cc(F)cc(C#N)c1.CC(C)(C)c1ccc(F)cc1F.CC(C)(C)c1cccc(F)c1.CC(C)(C)c1cccc2ncccc12.CC(C)(C)c1ccccc1C#N.CC(C)(C)c1ccccc1Cl.CC(C)(C)c1ccccc1F.COc1c(F)cc(F)cc1C(C)(C)C.COc1cc(F)ccc1C(C)(C)C.COc1ccc(C#N)cc1C(C)(C)C.COc1ccc(F)cc1C(C)(C)C.COc1ccccc1C(C)(C)C.Cc1cc(C#N)cc(C(C)(C)C)c1.Cc1cc(F)ccc1C(C)(C)C.Cc1ccc(F)cc1C(C)(C)C.Cc1cccc(C)c1C(C)(C)C.Cc1ccccc1C(C)(C)C
InChIInChI=1S/C13H15N.C12H15NO.C12H15N.C12H18.C11H14F2O.C11H12FN.2C11H15FO.2C11H15F.C11H13N.C11H16O.C11H16.C10H13Cl.C10H12F2.2C10H13F/c1-13(2,3)11-7-4-8-12-10(11)6-5-9-14-12;1-12(2,3)10-7-9(8-13)5-6-11(10)14-4;1-9-5-10(8-13)7-11(6-9)12(2,3)4;1-9-7-6-8-10(2)11(9)12(3,4)5;1-11(2,3)8-5-7(12)6-9(13)10(8)14-4;1-11(2,3)9-4-8(7-13)5-10(12)6-9;1-11(2,3)9-7-8(12)5-6-10(9)13-4;1-11(2,3)9-6-5-8(12)7-10(9)13-4;1-8-7-9(12)5-6-10(8)11(2,3)4;1-8-5-6-9(12)7-10(8)11(2,3)4;1-11(2,3)10-7-5-4-6-9(10)8-12;1-11(2,3)9-7-5-6-8-10(9)12-4;1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)8-5-4-7(11)6-9(8)12;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11/h4-9H,1-3H3;5-7H,1-4H3;5-7H,1-4H3;6-8H,1-5H3;5-6H,1-4H3;4-6H,1-3H3;2*5-7H,1-4H3;2*5-7H,1-4H3;4-7H,1-3H3;5-8H,1-4H3;5-8H,1-4H3;4-7H,1-3H3;4-6H,1-3H3;2*4-7H,1-3H3
InChIKeyBVGCSPKXOMOOGF-UHFFFAOYSA-N
MW2899.49 g/mol
LogP54.84
Rot. Bonds5

About 2-tert-butylbenzonitrile;1-tert-butyl-2-chlorobenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-3,5-difluoro-2-methoxybenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;3-tert-butyl-5-fluorobenzonitrile;1-tert-butyl-4-fluoro-2-methoxybenzene;2-tert-butyl-4-fluoro-1-methoxybenzene;1-tert-butyl-4-fluoro-2-methylbenzene;2-tert-butyl-4-fluoro-1-methylbenzene;1-tert-butyl-2-methoxybenzene;3-tert-butyl-4-methoxybenzonitrile;1-tert-butyl-2-methylbenzene;3-tert-butyl-5-methylbenzonitrile;5-tert-butylquinoline

2-tert-butylbenzonitrile;1-tert-butyl-2-chlorobenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-3,5-difluoro-2-methoxybenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;3-tert-butyl-5-fluorobenzonitrile;1-tert-butyl-4-fluoro-2-methoxybenzene;2-tert-butyl-4-fluoro-1-methoxybenzene;1-tert-butyl-4-fluoro-2-methylbenzene;2-tert-butyl-4-fluoro-1-methylbenzene;1-tert-butyl-2-methoxybenzene;3-tert-butyl-4-methoxybenzonitrile;1-tert-butyl-2-methylbenzene;3-tert-butyl-5-methylbenzonitrile;5-tert-butylquinoline (PubChem CID 157472875) has the molecular formula C188H245ClF11N5O5 and a molecular weight of 2899.49 g/mol. Its IUPAC name is 2-tert-butylbenzonitrile;1-tert-butyl-2-chlorobenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-3,5-difluoro-2-methoxybenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;3-tert-butyl-5-fluorobenzonitrile;1-tert-butyl-4-fluoro-2-methoxybenzene;2-tert-butyl-4-fluoro-1-methoxybenzene;1-tert-butyl-4-fluoro-2-methylbenzene;2-tert-butyl-4-fluoro-1-methylbenzene;1-tert-butyl-2-methoxybenzene;3-tert-butyl-4-methoxybenzonitrile;1-tert-butyl-2-methylbenzene;3-tert-butyl-5-methylbenzonitrile;5-tert-butylquinoline.

Molecular Properties

Compound Name2-tert-butylbenzonitrile;1-tert-butyl-2-chlorobenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-3,5-difluoro-2-methoxybenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;3-tert-butyl-5-fluorobenzonitrile;1-tert-butyl-4-fluoro-2-methoxybenzene;2-tert-butyl-4-fluoro-1-methoxybenzene;1-tert-butyl-4-fluoro-2-methylbenzene;2-tert-butyl-4-fluoro-1-methylbenzene;1-tert-butyl-2-methoxybenzene;3-tert-butyl-4-methoxybenzonitrile;1-tert-butyl-2-methylbenzene;3-tert-butyl-5-methylbenzonitrile;5-tert-butylquinoline
PubChem CID157472875
Molecular FormulaC188H245ClF11N5O5
Molecular Weight2899.49 g/mol
Exact Mass2896.86
IUPAC Name2-tert-butylbenzonitrile;1-tert-butyl-2-chlorobenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-3,5-difluoro-2-methoxybenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;3-tert-butyl-5-fluorobenzonitrile;1-tert-butyl-4-fluoro-2-methoxybenzene;2-tert-butyl-4-fluoro-1-methoxybenzene;1-tert-butyl-4-fluoro-2-methylbenzene;2-tert-butyl-4-fluoro-1-methylbenzene;1-tert-butyl-2-methoxybenzene;3-tert-butyl-4-methoxybenzonitrile;1-tert-butyl-2-methylbenzene;3-tert-butyl-5-methylbenzonitrile;5-tert-butylquinoline
SMILESCC(C)(C)c1cc(F)cc(C#N)c1.CC(C)(C)c1ccc(F)cc1F.CC(C)(C)c1cccc(F)c1.CC(C)(C)c1cccc2ncccc12.CC(C)(C)c1ccccc1C#N.CC(C)(C)c1ccccc1Cl.CC(C)(C)c1ccccc1F.COc1c(F)cc(F)cc1C(C)(C)C.COc1cc(F)ccc1C(C)(C)C.COc1ccc(C#N)cc1C(C)(C)C.COc1ccc(F)cc1C(C)(C)C.COc1ccccc1C(C)(C)C.Cc1cc(C#N)cc(C(C)(C)C)c1.Cc1cc(F)ccc1C(C)(C)C.Cc1ccc(F)cc1C(C)(C)C.Cc1cccc(C)c1C(C)(C)C.Cc1ccccc1C(C)(C)C
InChIInChI=1S/C13H15N.C12H15NO.C12H15N.C12H18.C11H14F2O.C11H12FN.2C11H15FO.2C11H15F.C11H13N.C11H16O.C11H16.C10H13Cl.C10H12F2.2C10H13F/c1-13(2,3)11-7-4-8-12-10(11)6-5-9-14-12;1-12(2,3)10-7-9(8-13)5-6-11(10)14-4;1-9-5-10(8-13)7-11(6-9)12(2,3)4;1-9-7-6-8-10(2)11(9)12(3,4)5;1-11(2,3)8-5-7(12)6-9(13)10(8)14-4;1-11(2,3)9-4-8(7-13)5-10(12)6-9;1-11(2,3)9-7-8(12)5-6-10(9)13-4;1-11(2,3)9-6-5-8(12)7-10(9)13-4;1-8-7-9(12)5-6-10(8)11(2,3)4;1-8-5-6-9(12)7-10(8)11(2,3)4;1-11(2,3)10-7-5-4-6-9(10)8-12;1-11(2,3)9-7-5-6-8-10(9)12-4;1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)8-5-4-7(11)6-9(8)12;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11/h4-9H,1-3H3;5-7H,1-4H3;5-7H,1-4H3;6-8H,1-5H3;5-6H,1-4H3;4-6H,1-3H3;2*5-7H,1-4H3;2*5-7H,1-4H3;4-7H,1-3H3;5-8H,1-4H3;5-8H,1-4H3;4-7H,1-3H3;4-6H,1-3H3;2*4-7H,1-3H3
InChIKeyBVGCSPKXOMOOGF-UHFFFAOYSA-N
XLogP54.84
TPSA154.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms210
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002899.49
LogP ≤ 554.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-tert-butylbenzonitrile;1-tert-butyl-2-chlorobenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-3,5-difluoro-2-methoxybenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;3-tert-butyl-5-fluorobenzonitrile;1-tert-butyl-4-fluoro-2-methoxybenzene;2-tert-butyl-4-fluoro-1-methoxybenzene;1-tert-butyl-4-fluoro-2-methylbenzene;2-tert-butyl-4-fluoro-1-methylbenzene;1-tert-butyl-2-methoxybenzene;3-tert-butyl-4-methoxybenzonitrile;1-tert-butyl-2-methylbenzene;3-tert-butyl-5-methylbenzonitrile;5-tert-butylquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylbenzonitrile;1-tert-butyl-2-chlorobenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-3,5-difluoro-2-methoxybenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;3-tert-butyl-5-fluorobenzonitrile;1-tert-butyl-4-fluoro-2-methoxybenzene;2-tert-butyl-4-fluoro-1-methoxybenzene;1-tert-butyl-4-fluoro-2-methylbenzene;2-tert-butyl-4-fluoro-1-methylbenzene;1-tert-butyl-2-methoxybenzene;3-tert-butyl-4-methoxybenzonitrile;1-tert-butyl-2-methylbenzene;3-tert-butyl-5-methylbenzonitrile;5-tert-butylquinoline?
The IUPAC name of 2-tert-butylbenzonitrile;1-tert-butyl-2-chlorobenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-3,5-difluoro-2-methoxybenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;3-tert-butyl-5-fluorobenzonitrile;1-tert-butyl-4-fluoro-2-methoxybenzene;2-tert-butyl-4-fluoro-1-methoxybenzene;1-tert-butyl-4-fluoro-2-methylbenzene;2-tert-butyl-4-fluoro-1-methylbenzene;1-tert-butyl-2-methoxybenzene;3-tert-butyl-4-methoxybenzonitrile;1-tert-butyl-2-methylbenzene;3-tert-butyl-5-methylbenzonitrile;5-tert-butylquinoline (CID 157472875) is 2-tert-butylbenzonitrile;1-tert-butyl-2-chlorobenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-3,5-difluoro-2-methoxybenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;3-tert-butyl-5-fluorobenzonitrile;1-tert-butyl-4-fluoro-2-methoxybenzene;2-tert-butyl-4-fluoro-1-methoxybenzene;1-tert-butyl-4-fluoro-2-methylbenzene;2-tert-butyl-4-fluoro-1-methylbenzene;1-tert-butyl-2-methoxybenzene;3-tert-butyl-4-methoxybenzonitrile;1-tert-butyl-2-methylbenzene;3-tert-butyl-5-methylbenzonitrile;5-tert-butylquinoline.
What is the SMILES notation for 2-tert-butylbenzonitrile;1-tert-butyl-2-chlorobenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-3,5-difluoro-2-methoxybenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;3-tert-butyl-5-fluorobenzonitrile;1-tert-butyl-4-fluoro-2-methoxybenzene;2-tert-butyl-4-fluoro-1-methoxybenzene;1-tert-butyl-4-fluoro-2-methylbenzene;2-tert-butyl-4-fluoro-1-methylbenzene;1-tert-butyl-2-methoxybenzene;3-tert-butyl-4-methoxybenzonitrile;1-tert-butyl-2-methylbenzene;3-tert-butyl-5-methylbenzonitrile;5-tert-butylquinoline?
The canonical SMILES for 2-tert-butylbenzonitrile;1-tert-butyl-2-chlorobenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-3,5-difluoro-2-methoxybenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;3-tert-butyl-5-fluorobenzonitrile;1-tert-butyl-4-fluoro-2-methoxybenzene;2-tert-butyl-4-fluoro-1-methoxybenzene;1-tert-butyl-4-fluoro-2-methylbenzene;2-tert-butyl-4-fluoro-1-methylbenzene;1-tert-butyl-2-methoxybenzene;3-tert-butyl-4-methoxybenzonitrile;1-tert-butyl-2-methylbenzene;3-tert-butyl-5-methylbenzonitrile;5-tert-butylquinoline is CC(C)(C)c1cc(F)cc(C#N)c1.CC(C)(C)c1ccc(F)cc1F.CC(C)(C)c1cccc(F)c1.CC(C)(C)c1cccc2ncccc12.CC(C)(C)c1ccccc1C#N.CC(C)(C)c1ccccc1Cl.CC(C)(C)c1ccccc1F.COc1c(F)cc(F)cc1C(C)(C)C.COc1cc(F)ccc1C(C)(C)C.COc1ccc(C#N)cc1C(C)(C)C.COc1ccc(F)cc1C(C)(C)C.COc1ccccc1C(C)(C)C.Cc1cc(C#N)cc(C(C)(C)C)c1.Cc1cc(F)ccc1C(C)(C)C.Cc1ccc(F)cc1C(C)(C)C.Cc1cccc(C)c1C(C)(C)C.Cc1ccccc1C(C)(C)C.
What is the InChIKey of 2-tert-butylbenzonitrile;1-tert-butyl-2-chlorobenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-3,5-difluoro-2-methoxybenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;3-tert-butyl-5-fluorobenzonitrile;1-tert-butyl-4-fluoro-2-methoxybenzene;2-tert-butyl-4-fluoro-1-methoxybenzene;1-tert-butyl-4-fluoro-2-methylbenzene;2-tert-butyl-4-fluoro-1-methylbenzene;1-tert-butyl-2-methoxybenzene;3-tert-butyl-4-methoxybenzonitrile;1-tert-butyl-2-methylbenzene;3-tert-butyl-5-methylbenzonitrile;5-tert-butylquinoline?
The InChIKey is BVGCSPKXOMOOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N.C12H15NO.C12H15N.C12H18.C11H14F2O.C11H12FN.2C11H15FO.2C11H15F.C11H13N.C11H16O.C11H16.C10H13Cl.C10H12F2.2C10H13F/c1-13(2,3)11-7-4-8-12-10(11)6-5-9-14-12;1-12(2,3)10-7-9(8-13)5-6-11(10)14-4;1-9-5-10(8-13)7-11(6-9)12(2,3)4;1-9-7-6-8-10(2)11(9)12(3,4)5;1-11(2,3)8-5-7(12)6-9(13)10(8)14-4;1-11(2,3)9-4-8(7-13)5-10(12)6-9;1-11(2,3)9-7-8(12)5-6-10(9)13-4;1-11(2,3)9-6-5-8(12)7-10(9)13-4;1-8-7-9(12)5-6-10(8)11(2,3)4;1-8-5-6-9(12)7-10(8)11(2,3)4;1-11(2,3)10-7-5-4-6-9(10)8-12;1-11(2,3)9-7-5-6-8-10(9)12-4;1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)8-5-4-7(11)6-9(8)12;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11/h4-9H,1-3H3;5-7H,1-4H3;5-7H,1-4H3;6-8H,1-5H3;5-6H,1-4H3;4-6H,1-3H3;2*5-7H,1-4H3;2*5-7H,1-4H3;4-7H,1-3H3;5-8H,1-4H3;5-8H,1-4H3;4-7H,1-3H3;4-6H,1-3H3;2*4-7H,1-3H3.
What are the key properties of 2-tert-butylbenzonitrile;1-tert-butyl-2-chlorobenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-3,5-difluoro-2-methoxybenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;3-tert-butyl-5-fluorobenzonitrile;1-tert-butyl-4-fluoro-2-methoxybenzene;2-tert-butyl-4-fluoro-1-methoxybenzene;1-tert-butyl-4-fluoro-2-methylbenzene;2-tert-butyl-4-fluoro-1-methylbenzene;1-tert-butyl-2-methoxybenzene;3-tert-butyl-4-methoxybenzonitrile;1-tert-butyl-2-methylbenzene;3-tert-butyl-5-methylbenzonitrile;5-tert-butylquinoline?
2-tert-butylbenzonitrile;1-tert-butyl-2-chlorobenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-3,5-difluoro-2-methoxybenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;3-tert-butyl-5-fluorobenzonitrile;1-tert-butyl-4-fluoro-2-methoxybenzene;2-tert-butyl-4-fluoro-1-methoxybenzene;1-tert-butyl-4-fluoro-2-methylbenzene;2-tert-butyl-4-fluoro-1-methylbenzene;1-tert-butyl-2-methoxybenzene;3-tert-butyl-4-methoxybenzonitrile;1-tert-butyl-2-methylbenzene;3-tert-butyl-5-methylbenzonitrile;5-tert-butylquinoline has a molecular weight of 2899.49 g/mol, XLogP of 54.84, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylbenzonitrile;1-tert-butyl-2-chlorobenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-3,5-difluoro-2-methoxybenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;3-tert-butyl-5-fluorobenzonitrile;1-tert-butyl-4-fluoro-2-methoxybenzene;2-tert-butyl-4-fluoro-1-methoxybenzene;1-tert-butyl-4-fluoro-2-methylbenzene;2-tert-butyl-4-fluoro-1-methylbenzene;1-tert-butyl-2-methoxybenzene;3-tert-butyl-4-methoxybenzonitrile;1-tert-butyl-2-methylbenzene;3-tert-butyl-5-methylbenzonitrile;5-tert-butylquinoline is sourced from PubChem (CID 157472875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).