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

C12H14F4 — CID 162605330

IUPAC2-fluoro-1-pentan-3-yl-4-(trifluoromethyl)benzene
SMILESCCC(CC)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C12H14F4/c1-3-8(4-2)10-6-5-9(7-11(10)13)12(14,15)16/h5-8H,3-4H2,1-2H3
InChIKeyGMPLYAGPCFQJKC-UHFFFAOYSA-N
MW234.24 g/mol
LogP4.75
Rot. Bonds3

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

2-fluoro-1-pentan-3-yl-4-(trifluoromethyl)benzene (PubChem CID 162605330) has the molecular formula C12H14F4 and a molecular weight of 234.24 g/mol. Its IUPAC name is 2-fluoro-1-pentan-3-yl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-fluoro-1-pentan-3-yl-4-(trifluoromethyl)benzene
PubChem CID162605330
Molecular FormulaC12H14F4
Molecular Weight234.24 g/mol
Exact Mass234.10
IUPAC Name2-fluoro-1-pentan-3-yl-4-(trifluoromethyl)benzene
SMILESCCC(CC)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C12H14F4/c1-3-8(4-2)10-6-5-9(7-11(10)13)12(14,15)16/h5-8H,3-4H2,1-2H3
InChIKeyGMPLYAGPCFQJKC-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

2-fluoro-1-hexan-3-yl-4-(trifluoromethyl)benzene
CID 170267047
(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]butan-1-amine
CID 171207355
(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethanamine
CID 71074659
(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
CID 171207356
(1R)-2-fluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethanamine
CID 131344633
(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine
CID 171248868
(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171226937
(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171207363
3-fluoro-4-pentan-3-ylbenzoic acid
CID 83834789
1-(1-azidoethyl)-2-fluoro-4-(trifluoromethyl)benzene
CID 122538938
ethyl (3R)-3-amino-3-[2-fluoro-4-(trifluoromethyl)phenyl]propanoate
CID 171207391
(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
CID 171263244

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-pentan-3-yl-4-(trifluoromethyl)benzene?
The IUPAC name of 2-fluoro-1-pentan-3-yl-4-(trifluoromethyl)benzene (CID 162605330) is 2-fluoro-1-pentan-3-yl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-fluoro-1-pentan-3-yl-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-fluoro-1-pentan-3-yl-4-(trifluoromethyl)benzene is CCC(CC)c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 2-fluoro-1-pentan-3-yl-4-(trifluoromethyl)benzene?
The InChIKey is GMPLYAGPCFQJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F4/c1-3-8(4-2)10-6-5-9(7-11(10)13)12(14,15)16/h5-8H,3-4H2,1-2H3.
What are the key properties of 2-fluoro-1-pentan-3-yl-4-(trifluoromethyl)benzene?
2-fluoro-1-pentan-3-yl-4-(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 2-fluoro-1-pentan-3-yl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 162605330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).