(1R,2S)-1-amino-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutan-2-ol

C12H17ClFNO — CID 131407763

IUPAC(1R,2S)-1-amino-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutan-2-ol
SMILESCc1ccc(Cl)c([C@@H](N)[C@@H](O)C(C)C)c1F
InChIInChI=1S/C12H17ClFNO/c1-6(2)12(16)11(15)9-8(13)5-4-7(3)10(9)14/h4-6,11-12,16H,15H2,1-3H3/t11-,12+/m1/s1
InChIKeyVZELMWQETHLITF-NEPJUHHUSA-N
MW245.72 g/mol
LogP2.80
Rot. Bonds3

About (1R,2S)-1-amino-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutan-2-ol

(1R,2S)-1-amino-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutan-2-ol (PubChem CID 131407763) has the molecular formula C12H17ClFNO and a molecular weight of 245.72 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutan-2-ol
PubChem CID131407763
Molecular FormulaC12H17ClFNO
Molecular Weight245.72 g/mol
Exact Mass245.10
IUPAC Name(1R,2S)-1-amino-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutan-2-ol
SMILESCc1ccc(Cl)c([C@@H](N)[C@@H](O)C(C)C)c1F
InChIInChI=1S/C12H17ClFNO/c1-6(2)12(16)11(15)9-8(13)5-4-7(3)10(9)14/h4-6,11-12,16H,15H2,1-3H3/t11-,12+/m1/s1
InChIKeyVZELMWQETHLITF-NEPJUHHUSA-N
XLogP2.80
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.72
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,2S)-1-amino-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutan-2-ol 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

(1S,2R)-1-amino-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutan-2-ol
CID 131255211
(1S,2R)-1-amino-1-(2,6-difluoro-3-methylphenyl)-3-methylbutan-2-ol
CID 131531644
(1S,2R)-1-amino-1-(6-chloro-2-fluoro-3-methylphenyl)-5-methylhexan-2-ol
CID 171269558
(1R,2S)-1-amino-1-(2-chloro-6-methylphenyl)-3-methylbutan-2-ol
CID 131371288
(1S,2R)-1-amino-1-(2-chloro-6-methylphenyl)-3-methylbutan-2-ol;hydrochloride
CID 171269988
(1R,2S)-1-amino-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
CID 171263928
(1R,2S)-2-amino-1-(2,6-dichloro-3-methylphenyl)propan-1-ol
CID 131115673
(2R)-2-amino-2-(6-chloro-2-fluoro-3-methylphenyl)acetonitrile
CID 130695932
(1R)-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171209149
(1S)-1-(6-chloro-2-fluoro-3-methylphenyl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171249436
(1S,2S)-1-amino-1-(2,6-difluoro-3-methylphenyl)propan-2-ol
CID 130691397
(1S,2R)-1-amino-1-(5-fluoro-2-methylphenyl)-3-methylbutan-2-ol
CID 171267952

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutan-2-ol?
The IUPAC name of (1R,2S)-1-amino-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutan-2-ol (CID 131407763) is (1R,2S)-1-amino-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutan-2-ol.
What is the SMILES notation for (1R,2S)-1-amino-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutan-2-ol?
The canonical SMILES for (1R,2S)-1-amino-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutan-2-ol is Cc1ccc(Cl)c([C@@H](N)[C@@H](O)C(C)C)c1F.
What is the InChIKey of (1R,2S)-1-amino-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutan-2-ol?
The InChIKey is VZELMWQETHLITF-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H17ClFNO/c1-6(2)12(16)11(15)9-8(13)5-4-7(3)10(9)14/h4-6,11-12,16H,15H2,1-3H3/t11-,12+/m1/s1.
What are the key properties of (1R,2S)-1-amino-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutan-2-ol?
(1R,2S)-1-amino-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutan-2-ol has a molecular weight of 245.72 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutan-2-ol is sourced from PubChem (CID 131407763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).