2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3-bromo-6-chlorophenol

C9H9BrClF2NO2 — CID 131491160

IUPAC2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3-bromo-6-chlorophenol
SMILESN[C@@H](c1c(Br)ccc(Cl)c1O)C(F)(F)CO
InChIInChI=1S/C9H9BrClF2NO2/c10-4-1-2-5(11)7(16)6(4)8(14)9(12,13)3-15/h1-2,8,15-16H,3,14H2/t8-/m0/s1
InChIKeyAITPKSOUSYLDPR-QMMMGPOBSA-N
MW316.53 g/mol
LogP2.44
Rot. Bonds3

About 2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3-bromo-6-chlorophenol

2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3-bromo-6-chlorophenol (PubChem CID 131491160) has the molecular formula C9H9BrClF2NO2 and a molecular weight of 316.53 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3-bromo-6-chlorophenol.

Molecular Properties

Compound Name2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3-bromo-6-chlorophenol
PubChem CID131491160
Molecular FormulaC9H9BrClF2NO2
Molecular Weight316.53 g/mol
Exact Mass314.95
IUPAC Name2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3-bromo-6-chlorophenol
SMILESN[C@@H](c1c(Br)ccc(Cl)c1O)C(F)(F)CO
InChIInChI=1S/C9H9BrClF2NO2/c10-4-1-2-5(11)7(16)6(4)8(14)9(12,13)3-15/h1-2,8,15-16H,3,14H2/t8-/m0/s1
InChIKeyAITPKSOUSYLDPR-QMMMGPOBSA-N
XLogP2.44
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.53
LogP ≤ 52.44
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-3-hydroxy-2,2-dimethylpropyl]-3-bromo-6-chlorophenol
CID 131491216
(3S)-3-amino-2,2-difluoro-3-(2,3,6-trichlorophenyl)propan-1-ol
CID 131257946
(3S)-3-amino-2,2-difluoro-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride
CID 171250631
(3S)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171251594
(3R)-3-amino-3-(3-bromo-2,6-difluorophenyl)-2,2-difluoropropan-1-ol
CID 131392243
3-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-2,4,6-tribromophenol
CID 171251836
2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-chlorophenol;hydrochloride
CID 171241275
(3R)-3-amino-3-(3,5-dichloro-4-pyridinyl)-2,2-difluoropropan-1-ol
CID 131518372
(3S)-3-amino-3-(2-chloro-6-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171246333
2-[(1S)-1-amino-2-hydroxyethyl]-6-bromo-3-chlorophenol
CID 130950779
2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-bromophenol
CID 131525992
2-[(1S)-1-amino-2-hydroxyethyl]-6-chloro-3-(trifluoromethyl)phenol
CID 66515318

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3-bromo-6-chlorophenol?
The IUPAC name of 2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3-bromo-6-chlorophenol (CID 131491160) is 2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3-bromo-6-chlorophenol.
What is the SMILES notation for 2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3-bromo-6-chlorophenol?
The canonical SMILES for 2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3-bromo-6-chlorophenol is N[C@@H](c1c(Br)ccc(Cl)c1O)C(F)(F)CO.
What is the InChIKey of 2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3-bromo-6-chlorophenol?
The InChIKey is AITPKSOUSYLDPR-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H9BrClF2NO2/c10-4-1-2-5(11)7(16)6(4)8(14)9(12,13)3-15/h1-2,8,15-16H,3,14H2/t8-/m0/s1.
What are the key properties of 2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3-bromo-6-chlorophenol?
2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3-bromo-6-chlorophenol has a molecular weight of 316.53 g/mol, XLogP of 2.44, 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-bromo-6-chlorophenol is sourced from PubChem (CID 131491160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).