4-fluoro-1-pentan-3-yl-2-(trifluoromethyl)benzene

C12H14F4 — CID 146382757

IUPAC4-fluoro-1-pentan-3-yl-2-(trifluoromethyl)benzene
SMILESCCC(CC)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C12H14F4/c1-3-8(4-2)10-6-5-9(13)7-11(10)12(14,15)16/h5-8H,3-4H2,1-2H3
InChIKeyOWQSLRMOQGFZSS-UHFFFAOYSA-N
MW234.24 g/mol
LogP4.75
Rot. Bonds3

About 4-fluoro-1-pentan-3-yl-2-(trifluoromethyl)benzene

4-fluoro-1-pentan-3-yl-2-(trifluoromethyl)benzene (PubChem CID 146382757) has the molecular formula C12H14F4 and a molecular weight of 234.24 g/mol. Its IUPAC name is 4-fluoro-1-pentan-3-yl-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-fluoro-1-pentan-3-yl-2-(trifluoromethyl)benzene
PubChem CID146382757
Molecular FormulaC12H14F4
Molecular Weight234.24 g/mol
Exact Mass234.10
IUPAC Name4-fluoro-1-pentan-3-yl-2-(trifluoromethyl)benzene
SMILESCCC(CC)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C12H14F4/c1-3-8(4-2)10-6-5-9(13)7-11(10)12(14,15)16/h5-8H,3-4H2,1-2H3
InChIKeyOWQSLRMOQGFZSS-UHFFFAOYSA-N
XLogP4.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.24
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

4-chloro-1-pentan-3-yl-2-(trifluoromethyl)benzene
CID 146382696
(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethanamine
CID 79021753
(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]butan-1-amine
CID 79021125
1-(difluoromethyl)-4-fluoro-2-(trifluoromethyl)benzene
CID 46311777
(1S)-2-fluoro-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethanamine
CID 131361853
(1R)-2-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethanol
CID 129381916
1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpentan-1-ol
CID 107892736
2-[4-fluoro-2-(trifluoromethyl)phenyl]pentanoic acid
CID 162153300
(1S)-4,4,4-trifluoro-1-[4-fluoro-2-(trifluoromethyl)phenyl]butan-1-amine
CID 171228633
(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride
CID 171242678
(1S,2R)-1-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]propan-2-ol
CID 131385611
(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride
CID 171209069

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-pentan-3-yl-2-(trifluoromethyl)benzene?
The IUPAC name of 4-fluoro-1-pentan-3-yl-2-(trifluoromethyl)benzene (CID 146382757) is 4-fluoro-1-pentan-3-yl-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-fluoro-1-pentan-3-yl-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-fluoro-1-pentan-3-yl-2-(trifluoromethyl)benzene is CCC(CC)c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 4-fluoro-1-pentan-3-yl-2-(trifluoromethyl)benzene?
The InChIKey is OWQSLRMOQGFZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F4/c1-3-8(4-2)10-6-5-9(13)7-11(10)12(14,15)16/h5-8H,3-4H2,1-2H3.
What are the key properties of 4-fluoro-1-pentan-3-yl-2-(trifluoromethyl)benzene?
4-fluoro-1-pentan-3-yl-2-(trifluoromethyl)benzene has a molecular weight of 234.24 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-pentan-3-yl-2-(trifluoromethyl)benzene is sourced from PubChem (CID 146382757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).