1-tert-butyl-4-fluoro-2,5-dimethylbenzene

C12H17F — CID 58173964

IUPAC1-tert-butyl-4-fluoro-2,5-dimethylbenzene
SMILESCc1cc(C(C)(C)C)c(C)cc1F
InChIInChI=1S/C12H17F/c1-8-7-11(13)9(2)6-10(8)12(3,4)5/h6-7H,1-5H3
InChIKeyKYOFSEJUGAGPDM-UHFFFAOYSA-N
MW180.27 g/mol
LogP3.74
Rot. Bonds

About 1-tert-butyl-4-fluoro-2,5-dimethylbenzene

1-tert-butyl-4-fluoro-2,5-dimethylbenzene (PubChem CID 58173964) has the molecular formula C12H17F and a molecular weight of 180.27 g/mol. Its IUPAC name is 1-tert-butyl-4-fluoro-2,5-dimethylbenzene.

Molecular Properties

Compound Name1-tert-butyl-4-fluoro-2,5-dimethylbenzene
PubChem CID58173964
Molecular FormulaC12H17F
Molecular Weight180.27 g/mol
Exact Mass180.13
IUPAC Name1-tert-butyl-4-fluoro-2,5-dimethylbenzene
SMILESCc1cc(C(C)(C)C)c(C)cc1F
InChIInChI=1S/C12H17F/c1-8-7-11(13)9(2)6-10(8)12(3,4)5/h6-7H,1-5H3
InChIKeyKYOFSEJUGAGPDM-UHFFFAOYSA-N
XLogP3.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,4-difluoro-2-methyl-5-(trifluoromethyl)benzene
CID 51000124
1-tert-butyl-4-[(4-tert-butyl-2,5-dimethylphenyl)disulfanyl]-2,5-dimethylbenzene
CID 86094002
2-(2-fluoro-4,5-dimethylphenyl)propan-2-amine
CID 84768561
N-(2-tert-butyl-4-fluoro-5-methylphenyl)-N-methylmethanesulfonamide
CID 171399408
1-tert-butyl-4-methoxy-2,5-dimethylbenzene
CID 23345325
N,4-ditert-butyl-5-fluoro-2-methylaniline
CID 130287706
2,4-ditert-butyl-5-methylphenol
CID 10346
(2R)-2-amino-2-(2,5-difluoro-4-methylphenyl)propanenitrile
CID 130714816
2-amino-2-(2,5-difluoro-4-methylphenyl)propanenitrile
CID 130059435
2-(5-chloro-4-fluoro-2-methylphenyl)-2-methylpropan-1-ol
CID 117308722
3-(4-tert-butyl-2,5-dimethylphenyl)-1,2,4,5-tetramethylbenzene
CID 166005536
1-chloro-2-(1,1-difluoroethyl)-4-fluoro-5-methylbenzene
CID 116841620

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-fluoro-2,5-dimethylbenzene?
The IUPAC name of 1-tert-butyl-4-fluoro-2,5-dimethylbenzene (CID 58173964) is 1-tert-butyl-4-fluoro-2,5-dimethylbenzene.
What is the SMILES notation for 1-tert-butyl-4-fluoro-2,5-dimethylbenzene?
The canonical SMILES for 1-tert-butyl-4-fluoro-2,5-dimethylbenzene is Cc1cc(C(C)(C)C)c(C)cc1F.
What is the InChIKey of 1-tert-butyl-4-fluoro-2,5-dimethylbenzene?
The InChIKey is KYOFSEJUGAGPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F/c1-8-7-11(13)9(2)6-10(8)12(3,4)5/h6-7H,1-5H3.
What are the key properties of 1-tert-butyl-4-fluoro-2,5-dimethylbenzene?
1-tert-butyl-4-fluoro-2,5-dimethylbenzene has a molecular weight of 180.27 g/mol, XLogP of 3.74, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-fluoro-2,5-dimethylbenzene is sourced from PubChem (CID 58173964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).