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

C13H16F4 — CID 170267047

IUPAC2-fluoro-1-hexan-3-yl-4-(trifluoromethyl)benzene
SMILESCCCC(CC)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C13H16F4/c1-3-5-9(4-2)11-7-6-10(8-12(11)14)13(15,16)17/h6-9H,3-5H2,1-2H3
InChIKeyKWIVBDHRBBIRLO-UHFFFAOYSA-N
MW248.26 g/mol
LogP5.14
Rot. Bonds4

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

2-fluoro-1-hexan-3-yl-4-(trifluoromethyl)benzene (PubChem CID 170267047) has the molecular formula C13H16F4 and a molecular weight of 248.26 g/mol. Its IUPAC name is 2-fluoro-1-hexan-3-yl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-fluoro-1-hexan-3-yl-4-(trifluoromethyl)benzene
PubChem CID170267047
Molecular FormulaC13H16F4
Molecular Weight248.26 g/mol
Exact Mass248.12
IUPAC Name2-fluoro-1-hexan-3-yl-4-(trifluoromethyl)benzene
SMILESCCCC(CC)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C13H16F4/c1-3-5-9(4-2)11-7-6-10(8-12(11)14)13(15,16)17/h6-9H,3-5H2,1-2H3
InChIKeyKWIVBDHRBBIRLO-UHFFFAOYSA-N
XLogP5.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.26
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-fluoro-1-pentan-3-yl-4-(trifluoromethyl)benzene
CID 162605330
(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]butan-1-amine
CID 171207355
(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
CID 171207356
(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
CID 171263244
(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]hexan-2-ol
CID 171263245
(1S,2R)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]hexan-2-ol
CID 171268919
(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethanamine
CID 71074659
(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
1-[2-fluoro-5-(trifluoromethyl)phenyl]butylhydrazine
CID 105250213
(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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-hexan-3-yl-4-(trifluoromethyl)benzene?
The IUPAC name of 2-fluoro-1-hexan-3-yl-4-(trifluoromethyl)benzene (CID 170267047) is 2-fluoro-1-hexan-3-yl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-fluoro-1-hexan-3-yl-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-fluoro-1-hexan-3-yl-4-(trifluoromethyl)benzene is CCCC(CC)c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 2-fluoro-1-hexan-3-yl-4-(trifluoromethyl)benzene?
The InChIKey is KWIVBDHRBBIRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F4/c1-3-5-9(4-2)11-7-6-10(8-12(11)14)13(15,16)17/h6-9H,3-5H2,1-2H3.
What are the key properties of 2-fluoro-1-hexan-3-yl-4-(trifluoromethyl)benzene?
2-fluoro-1-hexan-3-yl-4-(trifluoromethyl)benzene has a molecular weight of 248.26 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-hexan-3-yl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 170267047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).