1-tert-butyl-2-chlorobenzene;4-tert-butyl-2-fluoro-1-(methoxymethyl)benzene;1-tert-butyl-2-fluoro-4-methylbenzene;4-tert-butyl-2-fluoro-1-propan-2-yloxybenzene;bis(1-tert-butyl-3-methylbenzene);5-tert-butyl-2-(2-methylpropoxy)pyridine;5-tert-butyl-2-methylpyridine;2-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene;bis(1,4-ditert-butylbenzene)

C139H202ClF6N3O3 — CID 158818589

IUPAC1-tert-butyl-2-chlorobenzene;4-tert-butyl-2-fluoro-1-(methoxymethyl)benzene;1-tert-butyl-2-fluoro-4-methylbenzene;4-tert-butyl-2-fluoro-1-propan-2-yloxybenzene;bis(1-tert-butyl-3-methylbenzene);5-tert-butyl-2-(2-methylpropoxy)pyridine;5-tert-butyl-2-methylpyridine;2-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene;bis(1,4-ditert-butylbenzene)
SMILESCC(C)(C)c1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(C(C)(C)C)cc1.CC(C)(C)c1cccc(C(F)(F)F)c1.CC(C)(C)c1ccccc1Cl.CC(C)(C)c1ccccn1.CC(C)COc1ccc(C(C)(C)C)cn1.CC(C)Oc1ccc(C(C)(C)C)cc1F.COCc1ccc(C(C)(C)C)cc1F.Cc1ccc(C(C)(C)C)c(F)c1.Cc1ccc(C(C)(C)C)cn1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1
InChIInChI=1S/2C14H22.C13H19FO.C13H21NO.C12H17FO.C11H13F3.C11H15F.2C11H16.C10H13Cl.C10H15N.C9H13N/c2*1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;1-9(2)15-12-7-6-10(8-11(12)14)13(3,4)5;1-10(2)9-15-12-7-6-11(8-14-12)13(3,4)5;1-12(2,3)10-6-5-9(8-14-4)11(13)7-10;1-10(2,3)8-5-4-6-9(7-8)11(12,13)14;1-8-5-6-9(10(12)7-8)11(2,3)4;2*1-9-6-5-7-10(8-9)11(2,3)4;1-10(2,3)8-6-4-5-7-9(8)11;1-8-5-6-9(7-11-8)10(2,3)4;1-9(2,3)8-6-4-5-7-10-8/h2*7-10H,1-6H3;6-9H,1-5H3;6-8,10H,9H2,1-5H3;5-7H,8H2,1-4H3;4-7H,1-3H3;5-7H,1-4H3;2*5-8H,1-4H3;4-7H,1-3H3;5-7H,1-4H3;4-7H,1-3H3
InChIKeyIVOULVVPLXDMGM-UHFFFAOYSA-N
MW2112.60 g/mol
LogP41.88
Rot. Bonds7

About 1-tert-butyl-2-chlorobenzene;4-tert-butyl-2-fluoro-1-(methoxymethyl)benzene;1-tert-butyl-2-fluoro-4-methylbenzene;4-tert-butyl-2-fluoro-1-propan-2-yloxybenzene;bis(1-tert-butyl-3-methylbenzene);5-tert-butyl-2-(2-methylpropoxy)pyridine;5-tert-butyl-2-methylpyridine;2-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene;bis(1,4-ditert-butylbenzene)

1-tert-butyl-2-chlorobenzene;4-tert-butyl-2-fluoro-1-(methoxymethyl)benzene;1-tert-butyl-2-fluoro-4-methylbenzene;4-tert-butyl-2-fluoro-1-propan-2-yloxybenzene;bis(1-tert-butyl-3-methylbenzene);5-tert-butyl-2-(2-methylpropoxy)pyridine;5-tert-butyl-2-methylpyridine;2-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene;bis(1,4-ditert-butylbenzene) (PubChem CID 158818589) has the molecular formula C139H202ClF6N3O3 and a molecular weight of 2112.60 g/mol. Its IUPAC name is 1-tert-butyl-2-chlorobenzene;4-tert-butyl-2-fluoro-1-(methoxymethyl)benzene;1-tert-butyl-2-fluoro-4-methylbenzene;4-tert-butyl-2-fluoro-1-propan-2-yloxybenzene;bis(1-tert-butyl-3-methylbenzene);5-tert-butyl-2-(2-methylpropoxy)pyridine;5-tert-butyl-2-methylpyridine;2-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene;bis(1,4-ditert-butylbenzene).

Molecular Properties

Compound Name1-tert-butyl-2-chlorobenzene;4-tert-butyl-2-fluoro-1-(methoxymethyl)benzene;1-tert-butyl-2-fluoro-4-methylbenzene;4-tert-butyl-2-fluoro-1-propan-2-yloxybenzene;bis(1-tert-butyl-3-methylbenzene);5-tert-butyl-2-(2-methylpropoxy)pyridine;5-tert-butyl-2-methylpyridine;2-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene;bis(1,4-ditert-butylbenzene)
PubChem CID158818589
Molecular FormulaC139H202ClF6N3O3
Molecular Weight2112.60 g/mol
Exact Mass2110.53
IUPAC Name1-tert-butyl-2-chlorobenzene;4-tert-butyl-2-fluoro-1-(methoxymethyl)benzene;1-tert-butyl-2-fluoro-4-methylbenzene;4-tert-butyl-2-fluoro-1-propan-2-yloxybenzene;bis(1-tert-butyl-3-methylbenzene);5-tert-butyl-2-(2-methylpropoxy)pyridine;5-tert-butyl-2-methylpyridine;2-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene;bis(1,4-ditert-butylbenzene)
SMILESCC(C)(C)c1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(C(C)(C)C)cc1.CC(C)(C)c1cccc(C(F)(F)F)c1.CC(C)(C)c1ccccc1Cl.CC(C)(C)c1ccccn1.CC(C)COc1ccc(C(C)(C)C)cn1.CC(C)Oc1ccc(C(C)(C)C)cc1F.COCc1ccc(C(C)(C)C)cc1F.Cc1ccc(C(C)(C)C)c(F)c1.Cc1ccc(C(C)(C)C)cn1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1
InChIInChI=1S/2C14H22.C13H19FO.C13H21NO.C12H17FO.C11H13F3.C11H15F.2C11H16.C10H13Cl.C10H15N.C9H13N/c2*1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;1-9(2)15-12-7-6-10(8-11(12)14)13(3,4)5;1-10(2)9-15-12-7-6-11(8-14-12)13(3,4)5;1-12(2,3)10-6-5-9(8-14-4)11(13)7-10;1-10(2,3)8-5-4-6-9(7-8)11(12,13)14;1-8-5-6-9(10(12)7-8)11(2,3)4;2*1-9-6-5-7-10(8-9)11(2,3)4;1-10(2,3)8-6-4-5-7-9(8)11;1-8-5-6-9(7-11-8)10(2,3)4;1-9(2,3)8-6-4-5-7-10-8/h2*7-10H,1-6H3;6-9H,1-5H3;6-8,10H,9H2,1-5H3;5-7H,8H2,1-4H3;4-7H,1-3H3;5-7H,1-4H3;2*5-8H,1-4H3;4-7H,1-3H3;5-7H,1-4H3;4-7H,1-3H3
InChIKeyIVOULVVPLXDMGM-UHFFFAOYSA-N
XLogP41.88
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms152
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002112.60
LogP ≤ 541.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-tert-butyl-2-chlorobenzene;4-tert-butyl-2-fluoro-1-(methoxymethyl)benzene;1-tert-butyl-2-fluoro-4-methylbenzene;4-tert-butyl-2-fluoro-1-propan-2-yloxybenzene;bis(1-tert-butyl-3-methylbenzene);5-tert-butyl-2-(2-methylpropoxy)pyridine;5-tert-butyl-2-methylpyridine;2-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene;bis(1,4-ditert-butylbenzene) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-chlorobenzene;4-tert-butyl-2-fluoro-1-(methoxymethyl)benzene;1-tert-butyl-2-fluoro-4-methylbenzene;4-tert-butyl-2-fluoro-1-propan-2-yloxybenzene;bis(1-tert-butyl-3-methylbenzene);5-tert-butyl-2-(2-methylpropoxy)pyridine;5-tert-butyl-2-methylpyridine;2-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene;bis(1,4-ditert-butylbenzene)?
The IUPAC name of 1-tert-butyl-2-chlorobenzene;4-tert-butyl-2-fluoro-1-(methoxymethyl)benzene;1-tert-butyl-2-fluoro-4-methylbenzene;4-tert-butyl-2-fluoro-1-propan-2-yloxybenzene;bis(1-tert-butyl-3-methylbenzene);5-tert-butyl-2-(2-methylpropoxy)pyridine;5-tert-butyl-2-methylpyridine;2-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene;bis(1,4-ditert-butylbenzene) (CID 158818589) is 1-tert-butyl-2-chlorobenzene;4-tert-butyl-2-fluoro-1-(methoxymethyl)benzene;1-tert-butyl-2-fluoro-4-methylbenzene;4-tert-butyl-2-fluoro-1-propan-2-yloxybenzene;bis(1-tert-butyl-3-methylbenzene);5-tert-butyl-2-(2-methylpropoxy)pyridine;5-tert-butyl-2-methylpyridine;2-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene;bis(1,4-ditert-butylbenzene).
What is the SMILES notation for 1-tert-butyl-2-chlorobenzene;4-tert-butyl-2-fluoro-1-(methoxymethyl)benzene;1-tert-butyl-2-fluoro-4-methylbenzene;4-tert-butyl-2-fluoro-1-propan-2-yloxybenzene;bis(1-tert-butyl-3-methylbenzene);5-tert-butyl-2-(2-methylpropoxy)pyridine;5-tert-butyl-2-methylpyridine;2-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene;bis(1,4-ditert-butylbenzene)?
The canonical SMILES for 1-tert-butyl-2-chlorobenzene;4-tert-butyl-2-fluoro-1-(methoxymethyl)benzene;1-tert-butyl-2-fluoro-4-methylbenzene;4-tert-butyl-2-fluoro-1-propan-2-yloxybenzene;bis(1-tert-butyl-3-methylbenzene);5-tert-butyl-2-(2-methylpropoxy)pyridine;5-tert-butyl-2-methylpyridine;2-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene;bis(1,4-ditert-butylbenzene) is CC(C)(C)c1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(C(C)(C)C)cc1.CC(C)(C)c1cccc(C(F)(F)F)c1.CC(C)(C)c1ccccc1Cl.CC(C)(C)c1ccccn1.CC(C)COc1ccc(C(C)(C)C)cn1.CC(C)Oc1ccc(C(C)(C)C)cc1F.COCc1ccc(C(C)(C)C)cc1F.Cc1ccc(C(C)(C)C)c(F)c1.Cc1ccc(C(C)(C)C)cn1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-2-chlorobenzene;4-tert-butyl-2-fluoro-1-(methoxymethyl)benzene;1-tert-butyl-2-fluoro-4-methylbenzene;4-tert-butyl-2-fluoro-1-propan-2-yloxybenzene;bis(1-tert-butyl-3-methylbenzene);5-tert-butyl-2-(2-methylpropoxy)pyridine;5-tert-butyl-2-methylpyridine;2-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene;bis(1,4-ditert-butylbenzene)?
The InChIKey is IVOULVVPLXDMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H22.C13H19FO.C13H21NO.C12H17FO.C11H13F3.C11H15F.2C11H16.C10H13Cl.C10H15N.C9H13N/c2*1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;1-9(2)15-12-7-6-10(8-11(12)14)13(3,4)5;1-10(2)9-15-12-7-6-11(8-14-12)13(3,4)5;1-12(2,3)10-6-5-9(8-14-4)11(13)7-10;1-10(2,3)8-5-4-6-9(7-8)11(12,13)14;1-8-5-6-9(10(12)7-8)11(2,3)4;2*1-9-6-5-7-10(8-9)11(2,3)4;1-10(2,3)8-6-4-5-7-9(8)11;1-8-5-6-9(7-11-8)10(2,3)4;1-9(2,3)8-6-4-5-7-10-8/h2*7-10H,1-6H3;6-9H,1-5H3;6-8,10H,9H2,1-5H3;5-7H,8H2,1-4H3;4-7H,1-3H3;5-7H,1-4H3;2*5-8H,1-4H3;4-7H,1-3H3;5-7H,1-4H3;4-7H,1-3H3.
What are the key properties of 1-tert-butyl-2-chlorobenzene;4-tert-butyl-2-fluoro-1-(methoxymethyl)benzene;1-tert-butyl-2-fluoro-4-methylbenzene;4-tert-butyl-2-fluoro-1-propan-2-yloxybenzene;bis(1-tert-butyl-3-methylbenzene);5-tert-butyl-2-(2-methylpropoxy)pyridine;5-tert-butyl-2-methylpyridine;2-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene;bis(1,4-ditert-butylbenzene)?
1-tert-butyl-2-chlorobenzene;4-tert-butyl-2-fluoro-1-(methoxymethyl)benzene;1-tert-butyl-2-fluoro-4-methylbenzene;4-tert-butyl-2-fluoro-1-propan-2-yloxybenzene;bis(1-tert-butyl-3-methylbenzene);5-tert-butyl-2-(2-methylpropoxy)pyridine;5-tert-butyl-2-methylpyridine;2-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene;bis(1,4-ditert-butylbenzene) has a molecular weight of 2112.60 g/mol, XLogP of 41.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-chlorobenzene;4-tert-butyl-2-fluoro-1-(methoxymethyl)benzene;1-tert-butyl-2-fluoro-4-methylbenzene;4-tert-butyl-2-fluoro-1-propan-2-yloxybenzene;bis(1-tert-butyl-3-methylbenzene);5-tert-butyl-2-(2-methylpropoxy)pyridine;5-tert-butyl-2-methylpyridine;2-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene;bis(1,4-ditert-butylbenzene) is sourced from PubChem (CID 158818589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).