1-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-en-1-amine

C11H11F4N — CID 79016252

IUPAC1-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-en-1-amine
SMILESC=CCC(N)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C11H11F4N/c1-2-4-9(16)7-5-3-6-8(10(7)12)11(13,14)15/h2-3,5-6,9H,1,4,16H2
InChIKeyBDJBYKIIMSJVRL-UHFFFAOYSA-N
MW233.21 g/mol
LogP3.42
Rot. Bonds3

About 1-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-en-1-amine

1-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-en-1-amine (PubChem CID 79016252) has the molecular formula C11H11F4N and a molecular weight of 233.21 g/mol. Its IUPAC name is 1-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-en-1-amine.

Molecular Properties

Compound Name1-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-en-1-amine
PubChem CID79016252
Molecular FormulaC11H11F4N
Molecular Weight233.21 g/mol
Exact Mass233.08
IUPAC Name1-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-en-1-amine
SMILESC=CCC(N)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C11H11F4N/c1-2-4-9(16)7-5-3-6-8(10(7)12)11(13,14)15/h2-3,5-6,9H,1,4,16H2
InChIKeyBDJBYKIIMSJVRL-UHFFFAOYSA-N
XLogP3.42
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.21
LogP ≤ 53.42
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
(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 171209037
(1S)-1-(3-chloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride
CID 171228893
(1R)-1-(3-bromo-2-fluorophenyl)but-3-en-1-amine;hydrochloride
CID 171203684
(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]pentan-1-amine
CID 171227373
(3S)-3-amino-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoic acid
CID 93491216
(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]pentan-1-amine;hydrochloride
CID 171227374
(1R)-1-[2,4-bis(trifluoromethyl)phenyl]but-3-en-1-amine;hydrochloride
CID 171210234
1-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-enylhydrazine
CID 105250321
1-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171165572
(1S)-1-(2-chloro-3-fluorophenyl)but-3-en-1-amine
CID 55272952
(1S)-1-(3-fluoro-2-methylphenyl)but-3-en-1-amine
CID 131079548

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-en-1-amine?
The IUPAC name of 1-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-en-1-amine (CID 79016252) is 1-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-en-1-amine.
What is the SMILES notation for 1-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-en-1-amine?
The canonical SMILES for 1-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-en-1-amine is C=CCC(N)c1cccc(C(F)(F)F)c1F.
What is the InChIKey of 1-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-en-1-amine?
The InChIKey is BDJBYKIIMSJVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F4N/c1-2-4-9(16)7-5-3-6-8(10(7)12)11(13,14)15/h2-3,5-6,9H,1,4,16H2.
What are the key properties of 1-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-en-1-amine?
1-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-en-1-amine has a molecular weight of 233.21 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-en-1-amine is sourced from PubChem (CID 79016252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).