(1R,2S)-1-amino-1-(2,3-difluorophenyl)-4-methylpentan-2-ol

C12H17F2NO — CID 171160252

IUPAC(1R,2S)-1-amino-1-(2,3-difluorophenyl)-4-methylpentan-2-ol
SMILESCC(C)C[C@H](O)[C@H](N)c1cccc(F)c1F
InChIInChI=1S/C12H17F2NO/c1-7(2)6-10(16)12(15)8-4-3-5-9(13)11(8)14/h3-5,7,10,12,16H,6,15H2,1-2H3/t10-,12+/m0/s1
InChIKeyUNJNMBOYKVFCMK-CMPLNLGQSA-N
MW229.27 g/mol
LogP2.37
Rot. Bonds4

About (1R,2S)-1-amino-1-(2,3-difluorophenyl)-4-methylpentan-2-ol

(1R,2S)-1-amino-1-(2,3-difluorophenyl)-4-methylpentan-2-ol (PubChem CID 171160252) has the molecular formula C12H17F2NO and a molecular weight of 229.27 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-(2,3-difluorophenyl)-4-methylpentan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-(2,3-difluorophenyl)-4-methylpentan-2-ol
PubChem CID171160252
Molecular FormulaC12H17F2NO
Molecular Weight229.27 g/mol
Exact Mass229.13
IUPAC Name(1R,2S)-1-amino-1-(2,3-difluorophenyl)-4-methylpentan-2-ol
SMILESCC(C)C[C@H](O)[C@H](N)c1cccc(F)c1F
InChIInChI=1S/C12H17F2NO/c1-7(2)6-10(16)12(15)8-4-3-5-9(13)11(8)14/h3-5,7,10,12,16H,6,15H2,1-2H3/t10-,12+/m0/s1
InChIKeyUNJNMBOYKVFCMK-CMPLNLGQSA-N
XLogP2.37
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-amino-1-(2,3-difluorophenyl)propan-2-ol
CID 55273515
2-[(1S,2R)-1-amino-2-hydroxy-4-methylpentyl]phenol;hydrochloride
CID 171162441
2-amino-1-(2,3-difluorophenyl)propan-1-ol
CID 63669406
(1S,2R)-1-amino-1-(2,3-dichlorophenyl)-4-methylpentan-2-ol;hydrochloride
CID 171162648
(1R,2S)-1-amino-4-methyl-1-[2-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
CID 171160416
(2S,3S)-3-amino-3-(2,3-difluorophenyl)-1,1,1-trifluoropropan-2-ol
CID 171161694
(1R,2S)-1-amino-1-(3-fluorophenyl)-4-methylpentan-2-ol
CID 171160142
(1S,2R)-1-amino-1-(2-fluoro-4-methoxyphenyl)-4-methylpentan-2-ol
CID 171161424
(1S,2R)-1-amino-4-methyl-1-[2-(trifluoromethoxy)phenyl]pentan-2-ol;hydrochloride
CID 171161762
(1S)-1-(2,3-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171313008
(1S,2R)-1-amino-1-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methylpentan-2-ol;hydrochloride
CID 171161446
(1S,3R)-3-amino-1-(2,3-difluorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237359

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-(2,3-difluorophenyl)-4-methylpentan-2-ol?
The IUPAC name of (1R,2S)-1-amino-1-(2,3-difluorophenyl)-4-methylpentan-2-ol (CID 171160252) is (1R,2S)-1-amino-1-(2,3-difluorophenyl)-4-methylpentan-2-ol.
What is the SMILES notation for (1R,2S)-1-amino-1-(2,3-difluorophenyl)-4-methylpentan-2-ol?
The canonical SMILES for (1R,2S)-1-amino-1-(2,3-difluorophenyl)-4-methylpentan-2-ol is CC(C)C[C@H](O)[C@H](N)c1cccc(F)c1F.
What is the InChIKey of (1R,2S)-1-amino-1-(2,3-difluorophenyl)-4-methylpentan-2-ol?
The InChIKey is UNJNMBOYKVFCMK-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H17F2NO/c1-7(2)6-10(16)12(15)8-4-3-5-9(13)11(8)14/h3-5,7,10,12,16H,6,15H2,1-2H3/t10-,12+/m0/s1.
What are the key properties of (1R,2S)-1-amino-1-(2,3-difluorophenyl)-4-methylpentan-2-ol?
(1R,2S)-1-amino-1-(2,3-difluorophenyl)-4-methylpentan-2-ol has a molecular weight of 229.27 g/mol, XLogP of 2.37, 4 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-(2,3-difluorophenyl)-4-methylpentan-2-ol is sourced from PubChem (CID 171160252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).