(1R,2S)-2-amino-2-(2-chloro-6-fluoro-3-methylphenyl)-1-cyclobutylethanol;hydrochloride

C13H18Cl2FNO — CID 171269724

IUPAC(1R,2S)-2-amino-2-(2-chloro-6-fluoro-3-methylphenyl)-1-cyclobutylethanol;hydrochloride
SMILESCc1ccc(F)c([C@H](N)[C@H](O)C2CCC2)c1Cl.Cl
InChIInChI=1S/C13H17ClFNO.ClH/c1-7-5-6-9(15)10(11(7)14)12(16)13(17)8-3-2-4-8;/h5-6,8,12-13,17H,2-4,16H2,1H3;1H/t12-,13+;/m0./s1
InChIKeyUGBNFQVOUYHKNN-JHEYCYPBSA-N
MW294.20 g/mol
LogP3.37
Rot. Bonds3

About (1R,2S)-2-amino-2-(2-chloro-6-fluoro-3-methylphenyl)-1-cyclobutylethanol;hydrochloride

(1R,2S)-2-amino-2-(2-chloro-6-fluoro-3-methylphenyl)-1-cyclobutylethanol;hydrochloride (PubChem CID 171269724) has the molecular formula C13H18Cl2FNO and a molecular weight of 294.20 g/mol. Its IUPAC name is (1R,2S)-2-amino-2-(2-chloro-6-fluoro-3-methylphenyl)-1-cyclobutylethanol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-2-amino-2-(2-chloro-6-fluoro-3-methylphenyl)-1-cyclobutylethanol;hydrochloride
PubChem CID171269724
Molecular FormulaC13H18Cl2FNO
Molecular Weight294.20 g/mol
Exact Mass293.07
IUPAC Name(1R,2S)-2-amino-2-(2-chloro-6-fluoro-3-methylphenyl)-1-cyclobutylethanol;hydrochloride
SMILESCc1ccc(F)c([C@H](N)[C@H](O)C2CCC2)c1Cl.Cl
InChIInChI=1S/C13H17ClFNO.ClH/c1-7-5-6-9(15)10(11(7)14)12(16)13(17)8-3-2-4-8;/h5-6,8,12-13,17H,2-4,16H2,1H3;1H/t12-,13+;/m0./s1
InChIKeyUGBNFQVOUYHKNN-JHEYCYPBSA-N
XLogP3.37
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2R)-2-amino-2-(2-chloro-6-fluoro-3-methylphenyl)-1-cyclopentylethanol;hydrochloride
CID 171264050
(1S,2R)-2-amino-2-(2-chloro-3,6-difluorophenyl)-1-cyclohexylethanol;hydrochloride
CID 171263957
(1S,2R)-2-amino-1-cyclobutyl-2-(2,3-dichloro-6-fluorophenyl)ethanol
CID 171265841
(1S,2R)-2-amino-1-cyclopentyl-2-(2,6-difluoro-3-methylphenyl)ethanol;hydrochloride
CID 171264100
(1R,2S)-2-amino-1-cyclohexyl-2-(2,6-difluoro-3-methylphenyl)ethanol;hydrochloride
CID 171269778
(R)-(2-chloro-6-fluoro-3-methylphenyl)-cyclopentylmethanamine
CID 171209698
(1S,2R)-2-amino-2-(4-chloro-2,6-difluorophenyl)-1-cyclopentylethanol;hydrochloride
CID 171264372
(1R,2S)-2-amino-2-(4-chloro-2-methylphenyl)-1-cyclobutylethanol;hydrochloride
CID 171270243
(1S,2R)-2-amino-1-cyclobutyl-2-(4-fluoro-3-methylphenyl)ethanol
CID 171262203
(1R,2S)-2-amino-2-(4-chloro-2-methylphenyl)-1-cyclopentylethanol;hydrochloride
CID 171270245
(1S,2R)-2-amino-2-(4-chloro-2-methylphenyl)-1-cyclopentylethanol;hydrochloride
CID 171264569
1-[(R)-(2-chloro-6-fluoro-3-methylphenyl)-cyclopentylmethyl]piperazine
CID 171171851

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-amino-2-(2-chloro-6-fluoro-3-methylphenyl)-1-cyclobutylethanol;hydrochloride?
The IUPAC name of (1R,2S)-2-amino-2-(2-chloro-6-fluoro-3-methylphenyl)-1-cyclobutylethanol;hydrochloride (CID 171269724) is (1R,2S)-2-amino-2-(2-chloro-6-fluoro-3-methylphenyl)-1-cyclobutylethanol;hydrochloride.
What is the SMILES notation for (1R,2S)-2-amino-2-(2-chloro-6-fluoro-3-methylphenyl)-1-cyclobutylethanol;hydrochloride?
The canonical SMILES for (1R,2S)-2-amino-2-(2-chloro-6-fluoro-3-methylphenyl)-1-cyclobutylethanol;hydrochloride is Cc1ccc(F)c([C@H](N)[C@H](O)C2CCC2)c1Cl.Cl.
What is the InChIKey of (1R,2S)-2-amino-2-(2-chloro-6-fluoro-3-methylphenyl)-1-cyclobutylethanol;hydrochloride?
The InChIKey is UGBNFQVOUYHKNN-JHEYCYPBSA-N. The full InChI is InChI=1S/C13H17ClFNO.ClH/c1-7-5-6-9(15)10(11(7)14)12(16)13(17)8-3-2-4-8;/h5-6,8,12-13,17H,2-4,16H2,1H3;1H/t12-,13+;/m0./s1.
What are the key properties of (1R,2S)-2-amino-2-(2-chloro-6-fluoro-3-methylphenyl)-1-cyclobutylethanol;hydrochloride?
(1R,2S)-2-amino-2-(2-chloro-6-fluoro-3-methylphenyl)-1-cyclobutylethanol;hydrochloride has a molecular weight of 294.20 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-amino-2-(2-chloro-6-fluoro-3-methylphenyl)-1-cyclobutylethanol;hydrochloride is sourced from PubChem (CID 171269724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).