(1R)-3-methyl-1-(2,4,6-trifluorophenyl)but-3-en-1-amine;hydrochloride

C11H13ClF3N — CID 171204902

IUPAC(1R)-3-methyl-1-(2,4,6-trifluorophenyl)but-3-en-1-amine;hydrochloride
SMILESC=C(C)C[C@@H](N)c1c(F)cc(F)cc1F.Cl
InChIInChI=1S/C11H12F3N.ClH/c1-6(2)3-10(15)11-8(13)4-7(12)5-9(11)14;/h4-5,10H,1,3,15H2,2H3;1H/t10-;/m1./s1
InChIKeyNGFJYKQXXCSHCO-HNCPQSOCSA-N
MW251.68 g/mol
LogP3.49
Rot. Bonds3

About (1R)-3-methyl-1-(2,4,6-trifluorophenyl)but-3-en-1-amine;hydrochloride

(1R)-3-methyl-1-(2,4,6-trifluorophenyl)but-3-en-1-amine;hydrochloride (PubChem CID 171204902) has the molecular formula C11H13ClF3N and a molecular weight of 251.68 g/mol. Its IUPAC name is (1R)-3-methyl-1-(2,4,6-trifluorophenyl)but-3-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-3-methyl-1-(2,4,6-trifluorophenyl)but-3-en-1-amine;hydrochloride
PubChem CID171204902
Molecular FormulaC11H13ClF3N
Molecular Weight251.68 g/mol
Exact Mass251.07
IUPAC Name(1R)-3-methyl-1-(2,4,6-trifluorophenyl)but-3-en-1-amine;hydrochloride
SMILESC=C(C)C[C@@H](N)c1c(F)cc(F)cc1F.Cl
InChIInChI=1S/C11H12F3N.ClH/c1-6(2)3-10(15)11-8(13)4-7(12)5-9(11)14;/h4-5,10H,1,3,15H2,2H3;1H/t10-;/m1./s1
InChIKeyNGFJYKQXXCSHCO-HNCPQSOCSA-N
XLogP3.49
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.68
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R)-3-methyl-1-(2,4,6-trifluorophenyl)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-amino-3-methylbut-3-enyl]-3,5-difluorophenol;hydrochloride
CID 171256557
(1R)-1-(3,5-difluorophenyl)-3-methylbut-3-en-1-amine
CID 131002323
(1R)-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)but-3-en-1-amine;hydrochloride
CID 171210318
(2S)-2-amino-2-(2,4,6-trifluorophenyl)ethanol;hydrochloride
CID 171204906
(1R)-1-(2,4,6-trifluorophenyl)propan-1-amine;hydrochloride
CID 171204882
2-[(1R)-1-amino-3-methylbut-3-enyl]-6-bromo-3,4-difluorophenol;hydrochloride
CID 171257870
(1S)-1-(2-chloro-3,6-difluorophenyl)-3-methylbut-3-en-1-amine
CID 131307023
(1S)-1-(2-chloro-6-fluorophenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171219703
1-[(1S)-3-methyl-1-(2,4,6-trifluorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171277543
(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine;hydrochloride
CID 171227347
2-amino-6-[(1S)-1-amino-3-methylbut-3-enyl]-4-fluorophenol
CID 171253945
4-[(1R)-1-amino-3-methylbut-3-enyl]-2-fluorophenol;hydrochloride
CID 171198768

Frequently Asked Questions

What is the IUPAC name of (1R)-3-methyl-1-(2,4,6-trifluorophenyl)but-3-en-1-amine;hydrochloride?
The IUPAC name of (1R)-3-methyl-1-(2,4,6-trifluorophenyl)but-3-en-1-amine;hydrochloride (CID 171204902) is (1R)-3-methyl-1-(2,4,6-trifluorophenyl)but-3-en-1-amine;hydrochloride.
What is the SMILES notation for (1R)-3-methyl-1-(2,4,6-trifluorophenyl)but-3-en-1-amine;hydrochloride?
The canonical SMILES for (1R)-3-methyl-1-(2,4,6-trifluorophenyl)but-3-en-1-amine;hydrochloride is C=C(C)C[C@@H](N)c1c(F)cc(F)cc1F.Cl.
What is the InChIKey of (1R)-3-methyl-1-(2,4,6-trifluorophenyl)but-3-en-1-amine;hydrochloride?
The InChIKey is NGFJYKQXXCSHCO-HNCPQSOCSA-N. The full InChI is InChI=1S/C11H12F3N.ClH/c1-6(2)3-10(15)11-8(13)4-7(12)5-9(11)14;/h4-5,10H,1,3,15H2,2H3;1H/t10-;/m1./s1.
What are the key properties of (1R)-3-methyl-1-(2,4,6-trifluorophenyl)but-3-en-1-amine;hydrochloride?
(1R)-3-methyl-1-(2,4,6-trifluorophenyl)but-3-en-1-amine;hydrochloride has a molecular weight of 251.68 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-methyl-1-(2,4,6-trifluorophenyl)but-3-en-1-amine;hydrochloride is sourced from PubChem (CID 171204902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).