(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]pentan-1-amine

C12H15F4N — CID 171227373

IUPAC(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]pentan-1-amine
SMILESCCCC[C@H](N)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C12H15F4N/c1-2-3-7-10(17)8-5-4-6-9(11(8)13)12(14,15)16/h4-6,10H,2-3,7,17H2,1H3/t10-/m0/s1
InChIKeyBSJJQQYDMXMDCB-JTQLQIEISA-N
MW249.25 g/mol
LogP4.03
Rot. Bonds4

About (1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]pentan-1-amine

(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]pentan-1-amine (PubChem CID 171227373) has the molecular formula C12H15F4N and a molecular weight of 249.25 g/mol. Its IUPAC name is (1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]pentan-1-amine.

Molecular Properties

Compound Name(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]pentan-1-amine
PubChem CID171227373
Molecular FormulaC12H15F4N
Molecular Weight249.25 g/mol
Exact Mass249.11
IUPAC Name(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]pentan-1-amine
SMILESCCCC[C@H](N)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C12H15F4N/c1-2-3-7-10(17)8-5-4-6-9(11(8)13)12(14,15)16/h4-6,10H,2-3,7,17H2,1H3/t10-/m0/s1
InChIKeyBSJJQQYDMXMDCB-JTQLQIEISA-N
XLogP4.03
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]pentan-1-amine;hydrochloride
CID 171227374
1-[2-(trifluoromethyl)phenyl]decan-1-amine
CID 115831210
1-(3-chloro-2-fluorophenyl)pentan-1-amine
CID 64713451
(1S,2R)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]pentan-2-ol
CID 171269084
1-[2-fluoro-3-(trifluoromethyl)phenyl]octylhydrazine
CID 105250334
1-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 79016252
(3S)-3-amino-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoic acid
CID 93491216
1-(3-bromo-2-fluorophenyl)undecan-1-amine
CID 107952817
(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine
CID 171242278
(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-methylbutan-1-amine
CID 171227402
2-[(1S)-1-aminopentyl]-6-fluorophenol
CID 171218437
(1R)-1-(2,3,4-trifluorophenyl)pentan-1-amine;hydrochloride
CID 171205782

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]pentan-1-amine?
The IUPAC name of (1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]pentan-1-amine (CID 171227373) is (1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]pentan-1-amine.
What is the SMILES notation for (1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]pentan-1-amine?
The canonical SMILES for (1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]pentan-1-amine is CCCC[C@H](N)c1cccc(C(F)(F)F)c1F.
What is the InChIKey of (1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]pentan-1-amine?
The InChIKey is BSJJQQYDMXMDCB-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15F4N/c1-2-3-7-10(17)8-5-4-6-9(11(8)13)12(14,15)16/h4-6,10H,2-3,7,17H2,1H3/t10-/m0/s1.
What are the key properties of (1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]pentan-1-amine?
(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]pentan-1-amine has a molecular weight of 249.25 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]pentan-1-amine is sourced from PubChem (CID 171227373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).