2-(3,3-dimethylbutyl)-1-fluoro-4-(trifluoromethyl)benzene

C13H16F4 — CID 129147241

IUPAC2-(3,3-dimethylbutyl)-1-fluoro-4-(trifluoromethyl)benzene
SMILESCC(C)(C)CCc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C13H16F4/c1-12(2,3)7-6-9-8-10(13(15,16)17)4-5-11(9)14/h4-5,8H,6-7H2,1-3H3
InChIKeyOOMYJCYDKIPYNF-UHFFFAOYSA-N
MW248.26 g/mol
LogP4.82
Rot. Bonds2

About 2-(3,3-dimethylbutyl)-1-fluoro-4-(trifluoromethyl)benzene

2-(3,3-dimethylbutyl)-1-fluoro-4-(trifluoromethyl)benzene (PubChem CID 129147241) has the molecular formula C13H16F4 and a molecular weight of 248.26 g/mol. Its IUPAC name is 2-(3,3-dimethylbutyl)-1-fluoro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-(3,3-dimethylbutyl)-1-fluoro-4-(trifluoromethyl)benzene
PubChem CID129147241
Molecular FormulaC13H16F4
Molecular Weight248.26 g/mol
Exact Mass248.12
IUPAC Name2-(3,3-dimethylbutyl)-1-fluoro-4-(trifluoromethyl)benzene
SMILESCC(C)(C)CCc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C13H16F4/c1-12(2,3)7-6-9-8-10(13(15,16)17)4-5-11(9)14/h4-5,8H,6-7H2,1-3H3
InChIKeyOOMYJCYDKIPYNF-UHFFFAOYSA-N
XLogP4.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

4-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methylbutan-2-amine
CID 83808880
2-[2-fluoro-5-(trifluoromethyl)phenyl]-N-methylethanamine
CID 83808287
3-[2-fluoro-5-(trifluoromethyl)phenyl]propan-1-amine
CID 53434374
2-[2-fluoro-5-(trifluoromethyl)phenyl]ethylhydrazine
CID 53402567
1-fluoro-2-(iodomethyl)-4-(trifluoromethyl)benzene
CID 162566787
4-tert-butyl-1-(3,3-dimethylbutyl)-2-(trifluoromethyl)benzene
CID 168747742
N-fluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]methanamine
CID 143092544
3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoic acid
CID 83402778
N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline
CID 79032953
4-(3,3-dimethylbutyl)-1,2-difluorobenzene
CID 59999811
4-(5-chloro-2-fluorophenyl)-2-methylbutan-2-ol
CID 82471705
2-ethylsulfonyl-1-fluoro-4-(trifluoromethyl)benzene
CID 157365281

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutyl)-1-fluoro-4-(trifluoromethyl)benzene?
The IUPAC name of 2-(3,3-dimethylbutyl)-1-fluoro-4-(trifluoromethyl)benzene (CID 129147241) is 2-(3,3-dimethylbutyl)-1-fluoro-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-(3,3-dimethylbutyl)-1-fluoro-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-(3,3-dimethylbutyl)-1-fluoro-4-(trifluoromethyl)benzene is CC(C)(C)CCc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 2-(3,3-dimethylbutyl)-1-fluoro-4-(trifluoromethyl)benzene?
The InChIKey is OOMYJCYDKIPYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F4/c1-12(2,3)7-6-9-8-10(13(15,16)17)4-5-11(9)14/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 2-(3,3-dimethylbutyl)-1-fluoro-4-(trifluoromethyl)benzene?
2-(3,3-dimethylbutyl)-1-fluoro-4-(trifluoromethyl)benzene has a molecular weight of 248.26 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutyl)-1-fluoro-4-(trifluoromethyl)benzene is sourced from PubChem (CID 129147241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).