2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-bromo-4-methoxyphenol;hydrochloride

C10H13BrClF2NO3 — CID 171254342

IUPAC2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-bromo-4-methoxyphenol;hydrochloride
SMILESCOc1cc(Br)c(O)c([C@@H](N)C(F)(F)CO)c1.Cl
InChIInChI=1S/C10H12BrF2NO3.ClH/c1-17-5-2-6(8(16)7(11)3-5)9(14)10(12,13)4-15;/h2-3,9,15-16H,4,14H2,1H3;1H/t9-;/m1./s1
InChIKeySXAOLEZGVZEULE-SBSPUUFOSA-N
MW348.57 g/mol
LogP2.21
Rot. Bonds4

About 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-bromo-4-methoxyphenol;hydrochloride

2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-bromo-4-methoxyphenol;hydrochloride (PubChem CID 171254342) has the molecular formula C10H13BrClF2NO3 and a molecular weight of 348.57 g/mol. Its IUPAC name is 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-bromo-4-methoxyphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-bromo-4-methoxyphenol;hydrochloride
PubChem CID171254342
Molecular FormulaC10H13BrClF2NO3
Molecular Weight348.57 g/mol
Exact Mass346.97
IUPAC Name2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-bromo-4-methoxyphenol;hydrochloride
SMILESCOc1cc(Br)c(O)c([C@@H](N)C(F)(F)CO)c1.Cl
InChIInChI=1S/C10H12BrF2NO3.ClH/c1-17-5-2-6(8(16)7(11)3-5)9(14)10(12,13)4-15;/h2-3,9,15-16H,4,14H2,1H3;1H/t9-;/m1./s1
InChIKeySXAOLEZGVZEULE-SBSPUUFOSA-N
XLogP2.21
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.57
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-bromo-4-methoxyphenol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-amino-3-(2-bromo-5-methoxyphenyl)-2,2-difluoropropan-1-ol
CID 171248012
(3R)-3-amino-3-(4-bromo-2,5-dimethoxyphenyl)-2,2-difluoropropan-1-ol
CID 171244525
(3R)-3-amino-3-(3,5-dimethoxyphenyl)-2,2-difluoropropan-1-ol
CID 171239433
2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-fluoro-6-methoxyphenol
CID 171256039
2-[(1R)-1-aminopropyl]-6-bromo-4-methoxyphenol;hydrochloride
CID 171257647
(3S)-3-amino-2,2-difluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
CID 171249128
(3R)-3-amino-2,2-difluoro-3-(2,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride
CID 171239383
2-[(1R)-1-aminopropyl]-6-bromo-4-methoxyphenol
CID 131167038
2-[(1S)-1-aminopropyl]-6-bromo-4-methoxyphenol
CID 130699655
2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-bromo-6-fluorophenol
CID 131342980
4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3-methoxyphenol;hydrochloride
CID 171246564
(3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propan-1-ol;hydrochloride
CID 171239899

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-bromo-4-methoxyphenol;hydrochloride?
The IUPAC name of 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-bromo-4-methoxyphenol;hydrochloride (CID 171254342) is 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-bromo-4-methoxyphenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-bromo-4-methoxyphenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-bromo-4-methoxyphenol;hydrochloride is COc1cc(Br)c(O)c([C@@H](N)C(F)(F)CO)c1.Cl.
What is the InChIKey of 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-bromo-4-methoxyphenol;hydrochloride?
The InChIKey is SXAOLEZGVZEULE-SBSPUUFOSA-N. The full InChI is InChI=1S/C10H12BrF2NO3.ClH/c1-17-5-2-6(8(16)7(11)3-5)9(14)10(12,13)4-15;/h2-3,9,15-16H,4,14H2,1H3;1H/t9-;/m1./s1.
What are the key properties of 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-bromo-4-methoxyphenol;hydrochloride?
2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-bromo-4-methoxyphenol;hydrochloride has a molecular weight of 348.57 g/mol, XLogP of 2.21, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-bromo-4-methoxyphenol;hydrochloride is sourced from PubChem (CID 171254342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).