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

C9H10Cl3F2NO2 — CID 171238704

IUPAC2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-4,6-dichlorophenol;hydrochloride
SMILESCl.N[C@H](c1cc(Cl)cc(Cl)c1O)C(F)(F)CO
InChIInChI=1S/C9H9Cl2F2NO2.ClH/c10-4-1-5(7(16)6(11)2-4)8(14)9(12,13)3-15;/h1-2,8,15-16H,3,14H2;1H/t8-;/m1./s1
InChIKeyPTACWIQAAQANLN-DDWIOCJRSA-N
MW308.54 g/mol
LogP2.75
Rot. Bonds3

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

2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-4,6-dichlorophenol;hydrochloride (PubChem CID 171238704) has the molecular formula C9H10Cl3F2NO2 and a molecular weight of 308.54 g/mol. Its IUPAC name is 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-4,6-dichlorophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-4,6-dichlorophenol;hydrochloride
PubChem CID171238704
Molecular FormulaC9H10Cl3F2NO2
Molecular Weight308.54 g/mol
Exact Mass306.97
IUPAC Name2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-4,6-dichlorophenol;hydrochloride
SMILESCl.N[C@H](c1cc(Cl)cc(Cl)c1O)C(F)(F)CO
InChIInChI=1S/C9H9Cl2F2NO2.ClH/c10-4-1-5(7(16)6(11)2-4)8(14)9(12,13)3-15;/h1-2,8,15-16H,3,14H2;1H/t8-;/m1./s1
InChIKeyPTACWIQAAQANLN-DDWIOCJRSA-N
XLogP2.75
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.54
LogP ≤ 52.75
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-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-chlorophenol;hydrochloride
CID 171241275
2-(1-amino-2-fluoroethyl)-4,6-dichlorophenol
CID 130059324
2-[(1R)-1-amino-3-fluoropropyl]-4,6-dichlorophenol;hydrochloride
CID 171197715
2-[(1S)-1-aminoethyl]-4,6-dichlorophenol;hydrochloride
CID 171217209
(3S)-3-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]-2,2-difluoropropan-1-ol;hydrochloride
CID 171251476
(3S)-3-amino-3-(2-chloro-4-fluorophenyl)-2,2-difluoropropan-1-ol
CID 131260028
6-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-2,3-difluorophenol;hydrochloride
CID 171253128
2-[(1R)-1-amino-4-hydroxybutyl]-4,6-dichlorophenol
CID 171197734
(3S)-3-amino-2,2-difluoro-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride
CID 171250631
2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-bromo-6-fluorophenol
CID 131342980
2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-bromo-4-methoxyphenol;hydrochloride
CID 171254342
(3S)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoropropan-1-ol
CID 171249463

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-4,6-dichlorophenol;hydrochloride?
The IUPAC name of 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-4,6-dichlorophenol;hydrochloride (CID 171238704) is 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-4,6-dichlorophenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-4,6-dichlorophenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-4,6-dichlorophenol;hydrochloride is Cl.N[C@H](c1cc(Cl)cc(Cl)c1O)C(F)(F)CO.
What is the InChIKey of 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-4,6-dichlorophenol;hydrochloride?
The InChIKey is PTACWIQAAQANLN-DDWIOCJRSA-N. The full InChI is InChI=1S/C9H9Cl2F2NO2.ClH/c10-4-1-5(7(16)6(11)2-4)8(14)9(12,13)3-15;/h1-2,8,15-16H,3,14H2;1H/t8-;/m1./s1.
What are the key properties of 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-4,6-dichlorophenol;hydrochloride?
2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-4,6-dichlorophenol;hydrochloride has a molecular weight of 308.54 g/mol, XLogP of 2.75, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-4,6-dichlorophenol;hydrochloride is sourced from PubChem (CID 171238704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).