(1S)-1-[3-fluoro-2-(trifluoromethyl)phenyl]pent-4-en-1-amine

C12H13F4N — CID 171231044

IUPAC(1S)-1-[3-fluoro-2-(trifluoromethyl)phenyl]pent-4-en-1-amine
SMILESC=CCC[C@H](N)c1cccc(F)c1C(F)(F)F
InChIInChI=1S/C12H13F4N/c1-2-3-7-10(17)8-5-4-6-9(13)11(8)12(14,15)16/h2,4-6,10H,1,3,7,17H2/t10-/m0/s1
InChIKeyFYJUFCQJJZKINL-JTQLQIEISA-N
MW247.23 g/mol
LogP3.81
Rot. Bonds4

About (1S)-1-[3-fluoro-2-(trifluoromethyl)phenyl]pent-4-en-1-amine

(1S)-1-[3-fluoro-2-(trifluoromethyl)phenyl]pent-4-en-1-amine (PubChem CID 171231044) has the molecular formula C12H13F4N and a molecular weight of 247.23 g/mol. Its IUPAC name is (1S)-1-[3-fluoro-2-(trifluoromethyl)phenyl]pent-4-en-1-amine.

Molecular Properties

Compound Name(1S)-1-[3-fluoro-2-(trifluoromethyl)phenyl]pent-4-en-1-amine
PubChem CID171231044
Molecular FormulaC12H13F4N
Molecular Weight247.23 g/mol
Exact Mass247.10
IUPAC Name(1S)-1-[3-fluoro-2-(trifluoromethyl)phenyl]pent-4-en-1-amine
SMILESC=CCC[C@H](N)c1cccc(F)c1C(F)(F)F
InChIInChI=1S/C12H13F4N/c1-2-3-7-10(17)8-5-4-6-9(13)11(8)12(14,15)16/h2,4-6,10H,1,3,7,17H2/t10-/m0/s1
InChIKeyFYJUFCQJJZKINL-JTQLQIEISA-N
XLogP3.81
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.23
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]but-3-en-1-amine;hydrochloride
CID 171211419
1-(2-bromo-3-fluorophenyl)pent-4-en-1-amine
CID 104987731
2-[(1R)-1-aminopent-4-enyl]-6-fluorophenol;hydrochloride
CID 171198936
(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]pent-4-en-1-amine
CID 171229007
(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]pent-4-en-1-amine;hydrochloride
CID 171227345
(1R)-2-cyclopropyl-1-[3-fluoro-2-(trifluoromethyl)phenyl]ethanamine
CID 171211426
(1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine
CID 171211447
(1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-methylbutan-1-amine;hydrochloride
CID 171211425
(1R)-1-(3-chloro-2-fluorophenyl)pent-4-en-1-amine;hydrochloride
CID 171209326
1-(2-bromo-3-fluorophenyl)hex-5-en-1-amine
CID 104987122
(1R)-1-(2-chloro-6-fluorophenyl)pent-4-en-1-amine
CID 171200170
(1R)-1-naphthalen-1-ylpent-4-en-1-amine;hydrochloride
CID 171212052

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-fluoro-2-(trifluoromethyl)phenyl]pent-4-en-1-amine?
The IUPAC name of (1S)-1-[3-fluoro-2-(trifluoromethyl)phenyl]pent-4-en-1-amine (CID 171231044) is (1S)-1-[3-fluoro-2-(trifluoromethyl)phenyl]pent-4-en-1-amine.
What is the SMILES notation for (1S)-1-[3-fluoro-2-(trifluoromethyl)phenyl]pent-4-en-1-amine?
The canonical SMILES for (1S)-1-[3-fluoro-2-(trifluoromethyl)phenyl]pent-4-en-1-amine is C=CCC[C@H](N)c1cccc(F)c1C(F)(F)F.
What is the InChIKey of (1S)-1-[3-fluoro-2-(trifluoromethyl)phenyl]pent-4-en-1-amine?
The InChIKey is FYJUFCQJJZKINL-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13F4N/c1-2-3-7-10(17)8-5-4-6-9(13)11(8)12(14,15)16/h2,4-6,10H,1,3,7,17H2/t10-/m0/s1.
What are the key properties of (1S)-1-[3-fluoro-2-(trifluoromethyl)phenyl]pent-4-en-1-amine?
(1S)-1-[3-fluoro-2-(trifluoromethyl)phenyl]pent-4-en-1-amine has a molecular weight of 247.23 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-fluoro-2-(trifluoromethyl)phenyl]pent-4-en-1-amine is sourced from PubChem (CID 171231044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).