(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride

C12H18Cl2FN — CID 171229290

IUPAC(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride
SMILESCc1ccc(F)c([C@@H](N)CC(C)C)c1Cl.Cl
InChIInChI=1S/C12H17ClFN.ClH/c1-7(2)6-10(15)11-9(14)5-4-8(3)12(11)13;/h4-5,7,10H,6,15H2,1-3H3;1H/t10-;/m0./s1
InChIKeyQCZZIADJXQEUOW-PPHPATTJSA-N
MW266.19 g/mol
LogP4.26
Rot. Bonds3

About (1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride

(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride (PubChem CID 171229290) has the molecular formula C12H18Cl2FN and a molecular weight of 266.19 g/mol. Its IUPAC name is (1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride
PubChem CID171229290
Molecular FormulaC12H18Cl2FN
Molecular Weight266.19 g/mol
Exact Mass265.08
IUPAC Name(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride
SMILESCc1ccc(F)c([C@@H](N)CC(C)C)c1Cl.Cl
InChIInChI=1S/C12H17ClFN.ClH/c1-7(2)6-10(15)11-9(14)5-4-8(3)12(11)13;/h4-5,7,10H,6,15H2,1-3H3;1H/t10-;/m0./s1
InChIKeyQCZZIADJXQEUOW-PPHPATTJSA-N
XLogP4.26
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.19
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-3-methylbutan-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

(1R)-1-(2,3-dichloro-6-fluorophenyl)-3-methylbutan-1-amine;hydrochloride
CID 171215588
(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)-3,3-difluoropropan-1-amine
CID 131400437
(1R)-1-(2,6-difluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171209954
(2S)-2-amino-2-(2-chloro-6-fluoro-3-methylphenyl)ethanol;hydrochloride
CID 171209714
(1R)-1-(3-chloro-2,6-difluorophenyl)-3-methylbutan-1-amine;hydrochloride
CID 171208998
(1R)-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171209149
2-[(1S)-1-amino-3-methylbutyl]-3-fluoro-6-methylphenol
CID 131475415
(3S)-3-amino-3-(2-chloro-6-fluoro-3-methylphenyl)propanenitrile;hydrochloride
CID 171260075
2-[(1R)-1-amino-3-methylbutyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171256902
(1S)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutan-1-amine;hydrochloride
CID 171235268
2-[(1R)-1-amino-3-methylbutyl]-6-bromo-3-fluorophenol;hydrochloride
CID 171256863
(1S)-1-(2-fluoro-6-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171230236

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride (CID 171229290) is (1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride is Cc1ccc(F)c([C@@H](N)CC(C)C)c1Cl.Cl.
What is the InChIKey of (1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride?
The InChIKey is QCZZIADJXQEUOW-PPHPATTJSA-N. The full InChI is InChI=1S/C12H17ClFN.ClH/c1-7(2)6-10(15)11-9(14)5-4-8(3)12(11)13;/h4-5,7,10H,6,15H2,1-3H3;1H/t10-;/m0./s1.
What are the key properties of (1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride?
(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride has a molecular weight of 266.19 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride is sourced from PubChem (CID 171229290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).