4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3-fluorophenol

C9H10F3NO2 — CID 131559931

IUPAC4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3-fluorophenol
SMILESN[C@@H](c1ccc(O)cc1F)C(F)(F)CO
InChIInChI=1S/C9H10F3NO2/c10-7-3-5(15)1-2-6(7)8(13)9(11,12)4-14/h1-3,8,14-15H,4,13H2/t8-/m0/s1
InChIKeyMYBQBFCCGXRYAU-QMMMGPOBSA-N
MW221.18 g/mol
LogP1.16
Rot. Bonds3

About 4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3-fluorophenol

4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3-fluorophenol (PubChem CID 131559931) has the molecular formula C9H10F3NO2 and a molecular weight of 221.18 g/mol. Its IUPAC name is 4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3-fluorophenol.

Molecular Properties

Compound Name4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3-fluorophenol
PubChem CID131559931
Molecular FormulaC9H10F3NO2
Molecular Weight221.18 g/mol
Exact Mass221.07
IUPAC Name4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3-fluorophenol
SMILESN[C@@H](c1ccc(O)cc1F)C(F)(F)CO
InChIInChI=1S/C9H10F3NO2/c10-7-3-5(15)1-2-6(7)8(13)9(11,12)4-14/h1-3,8,14-15H,4,13H2/t8-/m0/s1
InChIKeyMYBQBFCCGXRYAU-QMMMGPOBSA-N
XLogP1.16
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzene-1,4-diol
CID 131296341
(3S)-3-amino-2,2-difluoro-3-(2-fluoro-4-methylphenyl)propan-1-ol
CID 131503878
4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3-methoxyphenol;hydrochloride
CID 171246564
6-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-2,3-difluorophenol;hydrochloride
CID 171253128
(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
4-[(1S)-1-amino-3-hydroxypropyl]-3-fluorophenol
CID 55270720
4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]phenol
CID 131102833
4-(1-amino-2-hydroxyethyl)-3-fluorophenol
CID 55282976
4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]benzene-1,2,3-triol
CID 131542064
(3S)-3-amino-3-(2-chloro-4-fluorophenyl)-2,2-difluoropropan-1-ol
CID 131260028
3-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-nitrophenol;hydrochloride
CID 171248510

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3-fluorophenol?
The IUPAC name of 4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3-fluorophenol (CID 131559931) is 4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3-fluorophenol.
What is the SMILES notation for 4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3-fluorophenol?
The canonical SMILES for 4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3-fluorophenol is N[C@@H](c1ccc(O)cc1F)C(F)(F)CO.
What is the InChIKey of 4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3-fluorophenol?
The InChIKey is MYBQBFCCGXRYAU-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H10F3NO2/c10-7-3-5(15)1-2-6(7)8(13)9(11,12)4-14/h1-3,8,14-15H,4,13H2/t8-/m0/s1.
What are the key properties of 4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3-fluorophenol?
4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3-fluorophenol has a molecular weight of 221.18 g/mol, XLogP of 1.16, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3-fluorophenol is sourced from PubChem (CID 131559931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).