2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3,5-difluorophenol;hydrochloride

C9H10ClF4NO2 — CID 171256549

IUPAC2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3,5-difluorophenol;hydrochloride
SMILESCl.N[C@@H](c1c(O)cc(F)cc1F)C(F)(F)CO
InChIInChI=1S/C9H9F4NO2.ClH/c10-4-1-5(11)7(6(16)2-4)8(14)9(12,13)3-15;/h1-2,8,15-16H,3,14H2;1H/t8-;/m0./s1
InChIKeyRMIOCMVJHLFAPC-QRPNPIFTSA-N
MW275.63 g/mol
LogP1.72
Rot. Bonds3

About 2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3,5-difluorophenol;hydrochloride

2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3,5-difluorophenol;hydrochloride (PubChem CID 171256549) has the molecular formula C9H10ClF4NO2 and a molecular weight of 275.63 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3,5-difluorophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3,5-difluorophenol;hydrochloride
PubChem CID171256549
Molecular FormulaC9H10ClF4NO2
Molecular Weight275.63 g/mol
Exact Mass275.03
IUPAC Name2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3,5-difluorophenol;hydrochloride
SMILESCl.N[C@@H](c1c(O)cc(F)cc1F)C(F)(F)CO
InChIInChI=1S/C9H9F4NO2.ClH/c10-4-1-5(11)7(6(16)2-4)8(14)9(12,13)3-15;/h1-2,8,15-16H,3,14H2;1H/t8-;/m0./s1
InChIKeyRMIOCMVJHLFAPC-QRPNPIFTSA-N
XLogP1.72
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.63
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3,5-difluorophenol
CID 66511522
2-[(1R)-1-amino-2-hydroxyethyl]-3,5-difluorophenol;hydrochloride
CID 171253179
2-[(1R)-1-amino-2-hydroxyethyl]-3,5-difluorophenol
CID 66513917
2-[(1R)-1-amino-3-hydroxypropyl]-3,5-difluorophenol;hydrochloride
CID 171256534
(3R)-3-amino-2,2-difluoro-3-(2,3,5-trifluorophenyl)propan-1-ol
CID 131611321
ethyl (3S)-3-amino-3-(2,4-difluoro-6-hydroxyphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171256529
(3R)-3-amino-3-(2,6-difluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171241028
(3S)-3-amino-2,2-difluoro-3-(3,4,5-trifluorophenyl)propan-1-ol;hydrochloride
CID 171248283
(3R)-3-amino-2,2-difluoro-3-(2,3,4,5,6-pentafluorophenyl)propan-1-ol
CID 171243144
2-[(1R)-1-amino-3-methylbutyl]-3,5-difluorophenol;hydrochloride
CID 171256551
(3R)-3-amino-3-(3-bromo-5-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171240971
(2S)-2-amino-2-(2,4,6-trifluorophenyl)ethanol;hydrochloride
CID 171204906

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3,5-difluorophenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3,5-difluorophenol;hydrochloride (CID 171256549) is 2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3,5-difluorophenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3,5-difluorophenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3,5-difluorophenol;hydrochloride is Cl.N[C@@H](c1c(O)cc(F)cc1F)C(F)(F)CO.
What is the InChIKey of 2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3,5-difluorophenol;hydrochloride?
The InChIKey is RMIOCMVJHLFAPC-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H9F4NO2.ClH/c10-4-1-5(11)7(6(16)2-4)8(14)9(12,13)3-15;/h1-2,8,15-16H,3,14H2;1H/t8-;/m0./s1.
What are the key properties of 2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3,5-difluorophenol;hydrochloride?
2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3,5-difluorophenol;hydrochloride has a molecular weight of 275.63 g/mol, XLogP of 1.72, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3,5-difluorophenol;hydrochloride is sourced from PubChem (CID 171256549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).