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

C12H13F4N — CID 171211447

IUPAC(1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine
SMILESC=C(C)C[C@@H](N)c1cccc(F)c1C(F)(F)F
InChIInChI=1S/C12H13F4N/c1-7(2)6-10(17)8-4-3-5-9(13)11(8)12(14,15)16/h3-5,10H,1,6,17H2,2H3/t10-/m1/s1
InChIKeyYMRQYNIWURJSMH-SNVBAGLBSA-N
MW247.23 g/mol
LogP3.81
Rot. Bonds3

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

(1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine (PubChem CID 171211447) has the molecular formula C12H13F4N and a molecular weight of 247.23 g/mol. Its IUPAC name is (1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine.

Molecular Properties

Compound Name(1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine
PubChem CID171211447
Molecular FormulaC12H13F4N
Molecular Weight247.23 g/mol
Exact Mass247.10
IUPAC Name(1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine
SMILESC=C(C)C[C@@H](N)c1cccc(F)c1C(F)(F)F
InChIInChI=1S/C12H13F4N/c1-7(2)6-10(17)8-4-3-5-9(13)11(8)12(14,15)16/h3-5,10H,1,6,17H2,2H3/t10-/m1/s1
InChIKeyYMRQYNIWURJSMH-SNVBAGLBSA-N
XLogP3.81
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
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

(1S)-1-(3-fluoro-2-methylphenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171223401
(1S)-3-methyl-1-[2-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 171226257
(1R)-3-methyl-1-[2-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 171206682
(1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-methylbutan-1-amine;hydrochloride
CID 171211425
(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine;hydrochloride
CID 171227347
(1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]but-3-en-1-amine;hydrochloride
CID 171211419
(1S)-1-[3-fluoro-2-(trifluoromethyl)phenyl]pent-4-en-1-amine
CID 171231044
1-(3-bromo-2-fluorophenyl)-3-methylbut-3-en-1-amine
CID 107953308
(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine;hydrochloride
CID 171226961
(1R)-2-cyclopropyl-1-[3-fluoro-2-(trifluoromethyl)phenyl]ethanamine
CID 171211426
(1S)-1-(2-fluoro-6-methoxyphenyl)-3-methylbut-3-en-1-amine
CID 171230255
(1S)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methylbutan-1-amine
CID 171231048

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine?
The IUPAC name of (1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine (CID 171211447) is (1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine.
What is the SMILES notation for (1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine?
The canonical SMILES for (1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine is C=C(C)C[C@@H](N)c1cccc(F)c1C(F)(F)F.
What is the InChIKey of (1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine?
The InChIKey is YMRQYNIWURJSMH-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H13F4N/c1-7(2)6-10(17)8-4-3-5-9(13)11(8)12(14,15)16/h3-5,10H,1,6,17H2,2H3/t10-/m1/s1.
What are the key properties of (1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine?
(1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine has a molecular weight of 247.23 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine is sourced from PubChem (CID 171211447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).