(2S)-2-amino-2-(2,6-difluoro-3-methylphenyl)ethanol;hydrochloride

C9H12ClF2NO — CID 171209975

IUPAC(2S)-2-amino-2-(2,6-difluoro-3-methylphenyl)ethanol;hydrochloride
SMILESCc1ccc(F)c([C@H](N)CO)c1F.Cl
InChIInChI=1S/C9H11F2NO.ClH/c1-5-2-3-6(10)8(9(5)11)7(12)4-13;/h2-3,7,13H,4,12H2,1H3;1H/t7-;/m1./s1
InChIKeyXIRQSWBLGBKTLZ-OGFXRTJISA-N
MW223.65 g/mol
LogP1.69
Rot. Bonds2

About (2S)-2-amino-2-(2,6-difluoro-3-methylphenyl)ethanol;hydrochloride

(2S)-2-amino-2-(2,6-difluoro-3-methylphenyl)ethanol;hydrochloride (PubChem CID 171209975) has the molecular formula C9H12ClF2NO and a molecular weight of 223.65 g/mol. Its IUPAC name is (2S)-2-amino-2-(2,6-difluoro-3-methylphenyl)ethanol;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-2-(2,6-difluoro-3-methylphenyl)ethanol;hydrochloride
PubChem CID171209975
Molecular FormulaC9H12ClF2NO
Molecular Weight223.65 g/mol
Exact Mass223.06
IUPAC Name(2S)-2-amino-2-(2,6-difluoro-3-methylphenyl)ethanol;hydrochloride
SMILESCc1ccc(F)c([C@H](N)CO)c1F.Cl
InChIInChI=1S/C9H11F2NO.ClH/c1-5-2-3-6(10)8(9(5)11)7(12)4-13;/h2-3,7,13H,4,12H2,1H3;1H/t7-;/m1./s1
InChIKeyXIRQSWBLGBKTLZ-OGFXRTJISA-N
XLogP1.69
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.65
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-2-(2-chloro-6-fluoro-3-methylphenyl)ethanol;hydrochloride
CID 171209714
1-(2,6-difluoro-3-methylphenyl)ethane-1,2-diamine
CID 55272041
(1R)-1-(2,6-difluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171209954
(1S)-1-(2,6-difluoro-3-methylphenyl)pentane-1,5-diamine;hydrochloride
CID 171229550
1-(2,6-difluoro-3-methylphenyl)but-3-yn-1-amine
CID 114977890
(1S)-1-(2,6-difluoro-3-methylphenyl)hexan-1-amine;hydrochloride
CID 171229559
bis(2,6-difluoro-3-methylphenyl)methanamine
CID 105027229
(1S)-1-(2,6-difluoro-3-methylphenyl)-2,2-difluoroethanamine;hydrochloride
CID 171249742
1-(2,6-difluoro-3-methylphenyl)propane-1,2,3-triol
CID 170819048
1-(2,6-difluoro-3-methylphenyl)ethanamine
CID 55283283
1-(2,6-difluoro-3-methylphenyl)-2-(4-fluorophenyl)ethanamine
CID 82814538
1-(2,6-difluoro-3-methylphenyl)hexan-1-amine
CID 115837632

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(2,6-difluoro-3-methylphenyl)ethanol;hydrochloride?
The IUPAC name of (2S)-2-amino-2-(2,6-difluoro-3-methylphenyl)ethanol;hydrochloride (CID 171209975) is (2S)-2-amino-2-(2,6-difluoro-3-methylphenyl)ethanol;hydrochloride.
What is the SMILES notation for (2S)-2-amino-2-(2,6-difluoro-3-methylphenyl)ethanol;hydrochloride?
The canonical SMILES for (2S)-2-amino-2-(2,6-difluoro-3-methylphenyl)ethanol;hydrochloride is Cc1ccc(F)c([C@H](N)CO)c1F.Cl.
What is the InChIKey of (2S)-2-amino-2-(2,6-difluoro-3-methylphenyl)ethanol;hydrochloride?
The InChIKey is XIRQSWBLGBKTLZ-OGFXRTJISA-N. The full InChI is InChI=1S/C9H11F2NO.ClH/c1-5-2-3-6(10)8(9(5)11)7(12)4-13;/h2-3,7,13H,4,12H2,1H3;1H/t7-;/m1./s1.
What are the key properties of (2S)-2-amino-2-(2,6-difluoro-3-methylphenyl)ethanol;hydrochloride?
(2S)-2-amino-2-(2,6-difluoro-3-methylphenyl)ethanol;hydrochloride has a molecular weight of 223.65 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(2,6-difluoro-3-methylphenyl)ethanol;hydrochloride is sourced from PubChem (CID 171209975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).