(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-en-1-amine

C11H11F4N — CID 171209037

IUPAC(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-en-1-amine
SMILESC=CC[C@@H](N)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C11H11F4N/c1-2-3-10(16)8-5-4-7(12)6-9(8)11(13,14)15/h2,4-6,10H,1,3,16H2/t10-/m1/s1
InChIKeyMDEHEZYTPWNXKJ-SNVBAGLBSA-N
MW233.21 g/mol
LogP3.42
Rot. Bonds3

About (1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-en-1-amine

(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-en-1-amine (PubChem CID 171209037) has the molecular formula C11H11F4N and a molecular weight of 233.21 g/mol. Its IUPAC name is (1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-en-1-amine.

Molecular Properties

Compound Name(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-en-1-amine
PubChem CID171209037
Molecular FormulaC11H11F4N
Molecular Weight233.21 g/mol
Exact Mass233.08
IUPAC Name(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-en-1-amine
SMILESC=CC[C@@H](N)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C11H11F4N/c1-2-3-10(16)8-5-4-7(12)6-9(8)11(13,14)15/h2,4-6,10H,1,3,16H2/t10-/m1/s1
InChIKeyMDEHEZYTPWNXKJ-SNVBAGLBSA-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-[2,4-bis(trifluoromethyl)phenyl]but-3-en-1-amine;hydrochloride
CID 171210234
(1S)-1-(2,4-difluorophenyl)but-3-en-1-amine
CID 95009988
(1S)-2-fluoro-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethanamine
CID 131361853
(1S)-1-(2,4-difluorophenyl)but-3-en-1-amine;hydrochloride
CID 171218552
(1S)-4,4,4-trifluoro-1-[4-fluoro-2-(trifluoromethyl)phenyl]butan-1-amine
CID 171228633
1-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 79016252
(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]butan-1-amine
CID 79021125
2-(1-aminobut-3-enyl)-4-fluorophenol;hydrochloride
CID 162344629
(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethanamine
CID 79021753
1-[2-fluoro-5-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 79016459
(3S)-3-amino-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
CID 79015985
3-amino-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
CID 79021947

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-en-1-amine?
The IUPAC name of (1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-en-1-amine (CID 171209037) is (1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-en-1-amine.
What is the SMILES notation for (1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-en-1-amine?
The canonical SMILES for (1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-en-1-amine is C=CC[C@@H](N)c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of (1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-en-1-amine?
The InChIKey is MDEHEZYTPWNXKJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H11F4N/c1-2-3-10(16)8-5-4-7(12)6-9(8)11(13,14)15/h2,4-6,10H,1,3,16H2/t10-/m1/s1.
What are the key properties of (1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-en-1-amine?
(1R)-1-[4-fluoro-2-(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 (1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-en-1-amine is sourced from PubChem (CID 171209037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).