2-[(1S)-1-amino-3-hydroxypropyl]-3-bromo-6-fluorophenol;hydrochloride

C9H12BrClFNO2 — CID 171253035

IUPAC2-[(1S)-1-amino-3-hydroxypropyl]-3-bromo-6-fluorophenol;hydrochloride
SMILESCl.N[C@@H](CCO)c1c(Br)ccc(F)c1O
InChIInChI=1S/C9H11BrFNO2.ClH/c10-5-1-2-6(11)9(14)8(5)7(12)3-4-13;/h1-2,7,13-14H,3-4,12H2;1H/t7-;/m0./s1
InChIKeyXJYWNAZMBOLONS-FJXQXJEOSA-N
MW300.56 g/mol
LogP2.10
Rot. Bonds3

About 2-[(1S)-1-amino-3-hydroxypropyl]-3-bromo-6-fluorophenol;hydrochloride

2-[(1S)-1-amino-3-hydroxypropyl]-3-bromo-6-fluorophenol;hydrochloride (PubChem CID 171253035) has the molecular formula C9H12BrClFNO2 and a molecular weight of 300.56 g/mol. Its IUPAC name is 2-[(1S)-1-amino-3-hydroxypropyl]-3-bromo-6-fluorophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-amino-3-hydroxypropyl]-3-bromo-6-fluorophenol;hydrochloride
PubChem CID171253035
Molecular FormulaC9H12BrClFNO2
Molecular Weight300.56 g/mol
Exact Mass298.97
IUPAC Name2-[(1S)-1-amino-3-hydroxypropyl]-3-bromo-6-fluorophenol;hydrochloride
SMILESCl.N[C@@H](CCO)c1c(Br)ccc(F)c1O
InChIInChI=1S/C9H11BrFNO2.ClH/c10-5-1-2-6(11)9(14)8(5)7(12)3-4-13;/h1-2,7,13-14H,3-4,12H2;1H/t7-;/m0./s1
InChIKeyXJYWNAZMBOLONS-FJXQXJEOSA-N
XLogP2.10
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.56
LogP ≤ 52.10
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-(1-amino-3-hydroxypropyl)-3,6-difluorophenol
CID 131010821
2-[(1R)-1-aminobutyl]-3-bromo-6-fluorophenol
CID 130647359
(3R)-3-amino-3-(3,6-dibromo-2-fluorophenyl)propan-1-ol
CID 130804227
(3S)-3-amino-3-(2-bromo-6-fluorophenyl)propan-1-ol;hydrochloride
CID 171223240
3-[(1R)-1-amino-3-hydroxypropyl]-4-bromo-2-hydroxybenzoic acid
CID 171257975
2-[(1R)-1-amino-3-hydroxypropyl]-3-fluoro-6-methylphenol;hydrochloride
CID 171257305
2-[(1R)-1-aminoethyl]-3-bromo-6-fluorophenol
CID 130885199
2-(1-amino-3-hydroxypropyl)-3-fluoro-6-methylphenol
CID 84668827
3-amino-3-(3-bromo-4-fluorophenyl)propan-1-ol;hydrochloride
CID 170874533
2-[(1R)-1-amino-3-hydroxypropyl]-6-bromo-3-chlorophenol
CID 131117949
2-[(1S)-1-aminobutyl]-3,6-dibromophenol;hydrochloride
CID 171253320
3-bromo-2-(difluoromethyl)-6-fluorophenol
CID 130987254

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-3-hydroxypropyl]-3-bromo-6-fluorophenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-amino-3-hydroxypropyl]-3-bromo-6-fluorophenol;hydrochloride (CID 171253035) is 2-[(1S)-1-amino-3-hydroxypropyl]-3-bromo-6-fluorophenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-amino-3-hydroxypropyl]-3-bromo-6-fluorophenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-amino-3-hydroxypropyl]-3-bromo-6-fluorophenol;hydrochloride is Cl.N[C@@H](CCO)c1c(Br)ccc(F)c1O.
What is the InChIKey of 2-[(1S)-1-amino-3-hydroxypropyl]-3-bromo-6-fluorophenol;hydrochloride?
The InChIKey is XJYWNAZMBOLONS-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H11BrFNO2.ClH/c10-5-1-2-6(11)9(14)8(5)7(12)3-4-13;/h1-2,7,13-14H,3-4,12H2;1H/t7-;/m0./s1.
What are the key properties of 2-[(1S)-1-amino-3-hydroxypropyl]-3-bromo-6-fluorophenol;hydrochloride?
2-[(1S)-1-amino-3-hydroxypropyl]-3-bromo-6-fluorophenol;hydrochloride has a molecular weight of 300.56 g/mol, XLogP of 2.10, 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-3-hydroxypropyl]-3-bromo-6-fluorophenol;hydrochloride is sourced from PubChem (CID 171253035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).