(1R,2S)-1-amino-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]butan-2-ol;hydrochloride

C11H13Cl2F4NO — CID 171263890

IUPAC(1R,2S)-1-amino-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]butan-2-ol;hydrochloride
SMILESCC[C@H](O)[C@H](N)c1cc(C(F)(F)F)cc(Cl)c1F.Cl
InChIInChI=1S/C11H12ClF4NO.ClH/c1-2-8(18)10(17)6-3-5(11(14,15)16)4-7(12)9(6)13;/h3-4,8,10,18H,2,17H2,1H3;1H/t8-,10+;/m0./s1
InChIKeyLVSKTGKHUPCQGY-KXNXZCPBSA-N
MW322.13 g/mol
LogP3.69
Rot. Bonds3

About (1R,2S)-1-amino-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]butan-2-ol;hydrochloride

(1R,2S)-1-amino-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]butan-2-ol;hydrochloride (PubChem CID 171263890) has the molecular formula C11H13Cl2F4NO and a molecular weight of 322.13 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]butan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]butan-2-ol;hydrochloride
PubChem CID171263890
Molecular FormulaC11H13Cl2F4NO
Molecular Weight322.13 g/mol
Exact Mass321.03
IUPAC Name(1R,2S)-1-amino-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]butan-2-ol;hydrochloride
SMILESCC[C@H](O)[C@H](N)c1cc(C(F)(F)F)cc(Cl)c1F.Cl
InChIInChI=1S/C11H12ClF4NO.ClH/c1-2-8(18)10(17)6-3-5(11(14,15)16)4-7(12)9(6)13;/h3-4,8,10,18H,2,17H2,1H3;1H/t8-,10+;/m0./s1
InChIKeyLVSKTGKHUPCQGY-KXNXZCPBSA-N
XLogP3.69
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.13
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,2S)-1-amino-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]butan-2-ol;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

(1S,2R)-1-amino-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
CID 171269583
(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-fluoroethanamine;hydrochloride
CID 171228766
(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-3,3-difluoropropan-1-amine;hydrochloride
CID 171313164
(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-3,3-difluoropropan-1-amine;hydrochloride
CID 171313797
(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]hexan-1-amine;hydrochloride
CID 171228785
(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine;hydrochloride
CID 171209181
ethyl (3R)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]propanoate
CID 171209232
(3S)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoropropan-1-ol
CID 171249463
(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine
CID 66512258
ethyl (3S)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoropropanoate
CID 171249452
(1S,2R)-1-amino-1-(2-chloro-4-fluorophenyl)butan-2-ol;hydrochloride
CID 171161362
(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride
CID 171209187

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]butan-2-ol;hydrochloride?
The IUPAC name of (1R,2S)-1-amino-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]butan-2-ol;hydrochloride (CID 171263890) is (1R,2S)-1-amino-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]butan-2-ol;hydrochloride.
What is the SMILES notation for (1R,2S)-1-amino-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]butan-2-ol;hydrochloride?
The canonical SMILES for (1R,2S)-1-amino-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]butan-2-ol;hydrochloride is CC[C@H](O)[C@H](N)c1cc(C(F)(F)F)cc(Cl)c1F.Cl.
What is the InChIKey of (1R,2S)-1-amino-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]butan-2-ol;hydrochloride?
The InChIKey is LVSKTGKHUPCQGY-KXNXZCPBSA-N. The full InChI is InChI=1S/C11H12ClF4NO.ClH/c1-2-8(18)10(17)6-3-5(11(14,15)16)4-7(12)9(6)13;/h3-4,8,10,18H,2,17H2,1H3;1H/t8-,10+;/m0./s1.
What are the key properties of (1R,2S)-1-amino-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]butan-2-ol;hydrochloride?
(1R,2S)-1-amino-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]butan-2-ol;hydrochloride has a molecular weight of 322.13 g/mol, XLogP of 3.69, 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-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]butan-2-ol;hydrochloride is sourced from PubChem (CID 171263890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).