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

C11H12ClF4N — CID 171211419

IUPAC(1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]but-3-en-1-amine;hydrochloride
SMILESC=CC[C@@H](N)c1cccc(F)c1C(F)(F)F.Cl
InChIInChI=1S/C11H11F4N.ClH/c1-2-4-9(16)7-5-3-6-8(12)10(7)11(13,14)15;/h2-3,5-6,9H,1,4,16H2;1H/t9-;/m1./s1
InChIKeyPUJXLJHTCFJITG-SBSPUUFOSA-N
MW269.67 g/mol
LogP3.84
Rot. Bonds3

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

(1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]but-3-en-1-amine;hydrochloride (PubChem CID 171211419) has the molecular formula C11H12ClF4N and a molecular weight of 269.67 g/mol. Its IUPAC name is (1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]but-3-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]but-3-en-1-amine;hydrochloride
PubChem CID171211419
Molecular FormulaC11H12ClF4N
Molecular Weight269.67 g/mol
Exact Mass269.06
IUPAC Name(1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]but-3-en-1-amine;hydrochloride
SMILESC=CC[C@@H](N)c1cccc(F)c1C(F)(F)F.Cl
InChIInChI=1S/C11H11F4N.ClH/c1-2-4-9(16)7-5-3-6-8(12)10(7)11(13,14)15;/h2-3,5-6,9H,1,4,16H2;1H/t9-;/m1./s1
InChIKeyPUJXLJHTCFJITG-SBSPUUFOSA-N
XLogP3.84
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.67
LogP ≤ 53.84
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-(trifluoromethyl)phenyl]pent-4-en-1-amine
CID 171231044
2-[(1R)-1-aminobut-3-enyl]-6-fluorophenol;hydrochloride
CID 171198918
(1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-methylbutan-1-amine;hydrochloride
CID 171211425
1-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 79016252
(1S)-1-(3-fluoro-2-methylphenyl)but-3-en-1-amine
CID 131079548
(1S)-1-(2-chloro-3-fluorophenyl)but-3-en-1-amine
CID 55272952
(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
(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
1-[2-fluoro-5-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 79016459
(1R)-1-(2-fluoro-3-pyridinyl)but-3-en-1-amine;hydrochloride
CID 171203354

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]but-3-en-1-amine;hydrochloride?
The IUPAC name of (1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]but-3-en-1-amine;hydrochloride (CID 171211419) is (1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]but-3-en-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]but-3-en-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]but-3-en-1-amine;hydrochloride is C=CC[C@@H](N)c1cccc(F)c1C(F)(F)F.Cl.
What is the InChIKey of (1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]but-3-en-1-amine;hydrochloride?
The InChIKey is PUJXLJHTCFJITG-SBSPUUFOSA-N. The full InChI is InChI=1S/C11H11F4N.ClH/c1-2-4-9(16)7-5-3-6-8(12)10(7)11(13,14)15;/h2-3,5-6,9H,1,4,16H2;1H/t9-;/m1./s1.
What are the key properties of (1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]but-3-en-1-amine;hydrochloride?
(1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]but-3-en-1-amine;hydrochloride has a molecular weight of 269.67 g/mol, XLogP of 3.84, 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]but-3-en-1-amine;hydrochloride is sourced from PubChem (CID 171211419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).