(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]but-3-en-1-amine;hydrochloride

C11H12ClF4NO — CID 171216230

IUPAC(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]but-3-en-1-amine;hydrochloride
SMILESC=CC[C@@H](N)c1cc(OC(F)(F)F)ccc1F.Cl
InChIInChI=1S/C11H11F4NO.ClH/c1-2-3-10(16)8-6-7(4-5-9(8)12)17-11(13,14)15;/h2,4-6,10H,1,3,16H2;1H/t10-;/m1./s1
InChIKeyPPGIKCBENNMMOY-HNCPQSOCSA-N
MW285.67 g/mol
LogP3.72
Rot. Bonds4

About (1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]but-3-en-1-amine;hydrochloride

(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]but-3-en-1-amine;hydrochloride (PubChem CID 171216230) has the molecular formula C11H12ClF4NO and a molecular weight of 285.67 g/mol. Its IUPAC name is (1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]but-3-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]but-3-en-1-amine;hydrochloride
PubChem CID171216230
Molecular FormulaC11H12ClF4NO
Molecular Weight285.67 g/mol
Exact Mass285.05
IUPAC Name(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]but-3-en-1-amine;hydrochloride
SMILESC=CC[C@@H](N)c1cc(OC(F)(F)F)ccc1F.Cl
InChIInChI=1S/C11H11F4NO.ClH/c1-2-3-10(16)8-6-7(4-5-9(8)12)17-11(13,14)15;/h2,4-6,10H,1,3,16H2;1H/t10-;/m1./s1
InChIKeyPPGIKCBENNMMOY-HNCPQSOCSA-N
XLogP3.72
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.67
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]but-3-en-1-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1R)-1-aminobut-3-enyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171210124
(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propane-1,3-diamine
CID 171216217
(1R)-3,3,3-trifluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propan-1-amine
CID 171216239
(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-en-1-amine
CID 171216225
(1S)-1-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine;hydrochloride
CID 171227266
(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]butan-1-amine
CID 171235861
1-[2-fluoro-5-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 79016459
(1S)-2,2-difluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 171251769
(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]-4-methylpentan-1-amine
CID 171216263
1-(5-chloro-2-fluorophenyl)but-3-en-1-amine
CID 55270710
(1S)-2,2,2-trifluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethanamine
CID 171251766
(1R)-2,2,3,3,3-pentafluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propan-1-amine;hydrochloride
CID 171312744

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]but-3-en-1-amine;hydrochloride?
The IUPAC name of (1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]but-3-en-1-amine;hydrochloride (CID 171216230) is (1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]but-3-en-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]but-3-en-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]but-3-en-1-amine;hydrochloride is C=CC[C@@H](N)c1cc(OC(F)(F)F)ccc1F.Cl.
What is the InChIKey of (1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]but-3-en-1-amine;hydrochloride?
The InChIKey is PPGIKCBENNMMOY-HNCPQSOCSA-N. The full InChI is InChI=1S/C11H11F4NO.ClH/c1-2-3-10(16)8-6-7(4-5-9(8)12)17-11(13,14)15;/h2,4-6,10H,1,3,16H2;1H/t10-;/m1./s1.
What are the key properties of (1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]but-3-en-1-amine;hydrochloride?
(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]but-3-en-1-amine;hydrochloride has a molecular weight of 285.67 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]but-3-en-1-amine;hydrochloride is sourced from PubChem (CID 171216230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).