(3S)-3-amino-2,2-difluoro-3-(2-fluoro-4-methylphenyl)propan-1-ol

C10H12F3NO — CID 131503878

IUPAC(3S)-3-amino-2,2-difluoro-3-(2-fluoro-4-methylphenyl)propan-1-ol
SMILESCc1ccc([C@H](N)C(F)(F)CO)c(F)c1
InChIInChI=1S/C10H12F3NO/c1-6-2-3-7(8(11)4-6)9(14)10(12,13)5-15/h2-4,9,15H,5,14H2,1H3/t9-/m0/s1
InChIKeyAHLITNFXNCZSQU-VIFPVBQESA-N
MW219.21 g/mol
LogP1.76
Rot. Bonds3

About (3S)-3-amino-2,2-difluoro-3-(2-fluoro-4-methylphenyl)propan-1-ol

(3S)-3-amino-2,2-difluoro-3-(2-fluoro-4-methylphenyl)propan-1-ol (PubChem CID 131503878) has the molecular formula C10H12F3NO and a molecular weight of 219.21 g/mol. Its IUPAC name is (3S)-3-amino-2,2-difluoro-3-(2-fluoro-4-methylphenyl)propan-1-ol.

Molecular Properties

Compound Name(3S)-3-amino-2,2-difluoro-3-(2-fluoro-4-methylphenyl)propan-1-ol
PubChem CID131503878
Molecular FormulaC10H12F3NO
Molecular Weight219.21 g/mol
Exact Mass219.09
IUPAC Name(3S)-3-amino-2,2-difluoro-3-(2-fluoro-4-methylphenyl)propan-1-ol
SMILESCc1ccc([C@H](N)C(F)(F)CO)c(F)c1
InChIInChI=1S/C10H12F3NO/c1-6-2-3-7(8(11)4-6)9(14)10(12,13)5-15/h2-4,9,15H,5,14H2,1H3/t9-/m0/s1
InChIKeyAHLITNFXNCZSQU-VIFPVBQESA-N
XLogP1.76
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-difluoropropan-1-ol
CID 131483084
4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3-fluorophenol
CID 131559931
(1S)-2,2,3,3,3-pentafluoro-1-(2-fluoro-4-methylphenyl)propan-1-amine
CID 171311524
ethyl (3R)-3-amino-2,2-difluoro-3-(2-fluoro-4-methylphenyl)propanoate
CID 171240303
(3S)-3-amino-3-(2,5-difluorophenyl)-2,2-difluoropropan-1-ol
CID 131266456
(3R)-3-amino-3-(2,5-difluorophenyl)-2,2-difluoropropan-1-ol
CID 131518371
(2S)-2-amino-2-(2-fluoro-4-methylphenyl)ethanol;hydrochloride
CID 171201973
(3S)-3-amino-2,2-difluoro-3-(4-methylphenyl)propan-1-ol;hydrochloride
CID 171250401
(2R)-2-amino-2-(2-fluoro-4-methylphenyl)ethanol;hydrochloride
CID 171221518
(1S)-2-fluoro-1-(2-fluoro-4-methylphenyl)ethanamine
CID 131226334
(3S)-3-amino-2,2-difluoro-3-(2-fluoro-4,5-dimethoxyphenyl)propan-1-ol
CID 171251040
(3S)-3-amino-3-(2-chloro-4-fluorophenyl)-2,2-difluoropropan-1-ol
CID 131260028

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-2,2-difluoro-3-(2-fluoro-4-methylphenyl)propan-1-ol?
The IUPAC name of (3S)-3-amino-2,2-difluoro-3-(2-fluoro-4-methylphenyl)propan-1-ol (CID 131503878) is (3S)-3-amino-2,2-difluoro-3-(2-fluoro-4-methylphenyl)propan-1-ol.
What is the SMILES notation for (3S)-3-amino-2,2-difluoro-3-(2-fluoro-4-methylphenyl)propan-1-ol?
The canonical SMILES for (3S)-3-amino-2,2-difluoro-3-(2-fluoro-4-methylphenyl)propan-1-ol is Cc1ccc([C@H](N)C(F)(F)CO)c(F)c1.
What is the InChIKey of (3S)-3-amino-2,2-difluoro-3-(2-fluoro-4-methylphenyl)propan-1-ol?
The InChIKey is AHLITNFXNCZSQU-VIFPVBQESA-N. The full InChI is InChI=1S/C10H12F3NO/c1-6-2-3-7(8(11)4-6)9(14)10(12,13)5-15/h2-4,9,15H,5,14H2,1H3/t9-/m0/s1.
What are the key properties of (3S)-3-amino-2,2-difluoro-3-(2-fluoro-4-methylphenyl)propan-1-ol?
(3S)-3-amino-2,2-difluoro-3-(2-fluoro-4-methylphenyl)propan-1-ol has a molecular weight of 219.21 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-2,2-difluoro-3-(2-fluoro-4-methylphenyl)propan-1-ol is sourced from PubChem (CID 131503878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).