5-tert-butyl-1,3-difluoro-2-methylbenzene;4-tert-butyl-1,2-dimethylbenzene;5-tert-butyl-1-fluoro-2,3-dimethylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;5-tert-butyl-1-isocyano-2,3-dimethylbenzene;4-tert-butyl-2-isocyano-1-methylbenzene;1-tert-butyl-4-methylbenzene

C82H112F4N2 — CID 161458032

IUPAC5-tert-butyl-1,3-difluoro-2-methylbenzene;4-tert-butyl-1,2-dimethylbenzene;5-tert-butyl-1-fluoro-2,3-dimethylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;5-tert-butyl-1-isocyano-2,3-dimethylbenzene;4-tert-butyl-2-isocyano-1-methylbenzene;1-tert-butyl-4-methylbenzene
SMILESCc1c(F)cc(C(C)(C)C)cc1F.Cc1cc(C(C)(C)C)cc(F)c1C.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1C.Cc1ccc(C(C)(C)C)cc1F.[C-]#[N+]c1cc(C(C)(C)C)cc(C)c1C.[C-]#[N+]c1cc(C(C)(C)C)ccc1C
InChIInChI=1S/C13H17N.C12H17F.C12H15N.C12H18.C11H14F2.C11H15F.C11H16/c1-9-7-11(13(3,4)5)8-12(14-6)10(9)2;1-8-6-10(12(3,4)5)7-11(13)9(8)2;1-9-6-7-10(12(2,3)4)8-11(9)13-5;1-9-6-7-11(8-10(9)2)12(3,4)5;1-7-9(12)5-8(6-10(7)13)11(2,3)4;1-8-5-6-9(7-10(8)12)11(2,3)4;1-9-5-7-10(8-6-9)11(2,3)4/h7-8H,1-5H3;6-7H,1-5H3;6-8H,1-4H3;6-8H,1-5H3;5-6H,1-4H3;5-7H,1-4H3;5-8H,1-4H3
InChIKeyWBKNZLGGXGDVEB-UHFFFAOYSA-N
MW1201.80 g/mol
LogP25.63
Rot. Bonds

About 5-tert-butyl-1,3-difluoro-2-methylbenzene;4-tert-butyl-1,2-dimethylbenzene;5-tert-butyl-1-fluoro-2,3-dimethylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;5-tert-butyl-1-isocyano-2,3-dimethylbenzene;4-tert-butyl-2-isocyano-1-methylbenzene;1-tert-butyl-4-methylbenzene

5-tert-butyl-1,3-difluoro-2-methylbenzene;4-tert-butyl-1,2-dimethylbenzene;5-tert-butyl-1-fluoro-2,3-dimethylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;5-tert-butyl-1-isocyano-2,3-dimethylbenzene;4-tert-butyl-2-isocyano-1-methylbenzene;1-tert-butyl-4-methylbenzene (PubChem CID 161458032) has the molecular formula C82H112F4N2 and a molecular weight of 1201.80 g/mol. Its IUPAC name is 5-tert-butyl-1,3-difluoro-2-methylbenzene;4-tert-butyl-1,2-dimethylbenzene;5-tert-butyl-1-fluoro-2,3-dimethylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;5-tert-butyl-1-isocyano-2,3-dimethylbenzene;4-tert-butyl-2-isocyano-1-methylbenzene;1-tert-butyl-4-methylbenzene.

Molecular Properties

Compound Name5-tert-butyl-1,3-difluoro-2-methylbenzene;4-tert-butyl-1,2-dimethylbenzene;5-tert-butyl-1-fluoro-2,3-dimethylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;5-tert-butyl-1-isocyano-2,3-dimethylbenzene;4-tert-butyl-2-isocyano-1-methylbenzene;1-tert-butyl-4-methylbenzene
PubChem CID161458032
Molecular FormulaC82H112F4N2
Molecular Weight1201.80 g/mol
Exact Mass1200.88
IUPAC Name5-tert-butyl-1,3-difluoro-2-methylbenzene;4-tert-butyl-1,2-dimethylbenzene;5-tert-butyl-1-fluoro-2,3-dimethylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;5-tert-butyl-1-isocyano-2,3-dimethylbenzene;4-tert-butyl-2-isocyano-1-methylbenzene;1-tert-butyl-4-methylbenzene
SMILESCc1c(F)cc(C(C)(C)C)cc1F.Cc1cc(C(C)(C)C)cc(F)c1C.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1C.Cc1ccc(C(C)(C)C)cc1F.[C-]#[N+]c1cc(C(C)(C)C)cc(C)c1C.[C-]#[N+]c1cc(C(C)(C)C)ccc1C
InChIInChI=1S/C13H17N.C12H17F.C12H15N.C12H18.C11H14F2.C11H15F.C11H16/c1-9-7-11(13(3,4)5)8-12(14-6)10(9)2;1-8-6-10(12(3,4)5)7-11(13)9(8)2;1-9-6-7-10(12(2,3)4)8-11(9)13-5;1-9-6-7-11(8-10(9)2)12(3,4)5;1-7-9(12)5-8(6-10(7)13)11(2,3)4;1-8-5-6-9(7-10(8)12)11(2,3)4;1-9-5-7-10(8-6-9)11(2,3)4/h7-8H,1-5H3;6-7H,1-5H3;6-8H,1-4H3;6-8H,1-5H3;5-6H,1-4H3;5-7H,1-4H3;5-8H,1-4H3
InChIKeyWBKNZLGGXGDVEB-UHFFFAOYSA-N
XLogP25.63
TPSA8.72 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001201.80
LogP ≤ 525.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,3-difluoro-2-methylbenzene;4-tert-butyl-1,2-dimethylbenzene;5-tert-butyl-1-fluoro-2,3-dimethylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;5-tert-butyl-1-isocyano-2,3-dimethylbenzene;4-tert-butyl-2-isocyano-1-methylbenzene;1-tert-butyl-4-methylbenzene?
The IUPAC name of 5-tert-butyl-1,3-difluoro-2-methylbenzene;4-tert-butyl-1,2-dimethylbenzene;5-tert-butyl-1-fluoro-2,3-dimethylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;5-tert-butyl-1-isocyano-2,3-dimethylbenzene;4-tert-butyl-2-isocyano-1-methylbenzene;1-tert-butyl-4-methylbenzene (CID 161458032) is 5-tert-butyl-1,3-difluoro-2-methylbenzene;4-tert-butyl-1,2-dimethylbenzene;5-tert-butyl-1-fluoro-2,3-dimethylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;5-tert-butyl-1-isocyano-2,3-dimethylbenzene;4-tert-butyl-2-isocyano-1-methylbenzene;1-tert-butyl-4-methylbenzene.
What is the SMILES notation for 5-tert-butyl-1,3-difluoro-2-methylbenzene;4-tert-butyl-1,2-dimethylbenzene;5-tert-butyl-1-fluoro-2,3-dimethylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;5-tert-butyl-1-isocyano-2,3-dimethylbenzene;4-tert-butyl-2-isocyano-1-methylbenzene;1-tert-butyl-4-methylbenzene?
The canonical SMILES for 5-tert-butyl-1,3-difluoro-2-methylbenzene;4-tert-butyl-1,2-dimethylbenzene;5-tert-butyl-1-fluoro-2,3-dimethylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;5-tert-butyl-1-isocyano-2,3-dimethylbenzene;4-tert-butyl-2-isocyano-1-methylbenzene;1-tert-butyl-4-methylbenzene is Cc1c(F)cc(C(C)(C)C)cc1F.Cc1cc(C(C)(C)C)cc(F)c1C.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1C.Cc1ccc(C(C)(C)C)cc1F.[C-]#[N+]c1cc(C(C)(C)C)cc(C)c1C.[C-]#[N+]c1cc(C(C)(C)C)ccc1C.
What is the InChIKey of 5-tert-butyl-1,3-difluoro-2-methylbenzene;4-tert-butyl-1,2-dimethylbenzene;5-tert-butyl-1-fluoro-2,3-dimethylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;5-tert-butyl-1-isocyano-2,3-dimethylbenzene;4-tert-butyl-2-isocyano-1-methylbenzene;1-tert-butyl-4-methylbenzene?
The InChIKey is WBKNZLGGXGDVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N.C12H17F.C12H15N.C12H18.C11H14F2.C11H15F.C11H16/c1-9-7-11(13(3,4)5)8-12(14-6)10(9)2;1-8-6-10(12(3,4)5)7-11(13)9(8)2;1-9-6-7-10(12(2,3)4)8-11(9)13-5;1-9-6-7-11(8-10(9)2)12(3,4)5;1-7-9(12)5-8(6-10(7)13)11(2,3)4;1-8-5-6-9(7-10(8)12)11(2,3)4;1-9-5-7-10(8-6-9)11(2,3)4/h7-8H,1-5H3;6-7H,1-5H3;6-8H,1-4H3;6-8H,1-5H3;5-6H,1-4H3;5-7H,1-4H3;5-8H,1-4H3.
What are the key properties of 5-tert-butyl-1,3-difluoro-2-methylbenzene;4-tert-butyl-1,2-dimethylbenzene;5-tert-butyl-1-fluoro-2,3-dimethylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;5-tert-butyl-1-isocyano-2,3-dimethylbenzene;4-tert-butyl-2-isocyano-1-methylbenzene;1-tert-butyl-4-methylbenzene?
5-tert-butyl-1,3-difluoro-2-methylbenzene;4-tert-butyl-1,2-dimethylbenzene;5-tert-butyl-1-fluoro-2,3-dimethylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;5-tert-butyl-1-isocyano-2,3-dimethylbenzene;4-tert-butyl-2-isocyano-1-methylbenzene;1-tert-butyl-4-methylbenzene has a molecular weight of 1201.80 g/mol, XLogP of 25.63, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1,3-difluoro-2-methylbenzene;4-tert-butyl-1,2-dimethylbenzene;5-tert-butyl-1-fluoro-2,3-dimethylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;5-tert-butyl-1-isocyano-2,3-dimethylbenzene;4-tert-butyl-2-isocyano-1-methylbenzene;1-tert-butyl-4-methylbenzene is sourced from PubChem (CID 161458032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).