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

C9H12ClF2NO2 — CID 171256534

IUPAC2-[(1R)-1-amino-3-hydroxypropyl]-3,5-difluorophenol;hydrochloride
SMILESCl.N[C@H](CCO)c1c(O)cc(F)cc1F
InChIInChI=1S/C9H11F2NO2.ClH/c10-5-3-6(11)9(8(14)4-5)7(12)1-2-13;/h3-4,7,13-14H,1-2,12H2;1H/t7-;/m1./s1
InChIKeyDZDQZPPWPMAUEC-OGFXRTJISA-N
MW239.65 g/mol
LogP1.47
Rot. Bonds3

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

2-[(1R)-1-amino-3-hydroxypropyl]-3,5-difluorophenol;hydrochloride (PubChem CID 171256534) has the molecular formula C9H12ClF2NO2 and a molecular weight of 239.65 g/mol. Its IUPAC name is 2-[(1R)-1-amino-3-hydroxypropyl]-3,5-difluorophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-amino-3-hydroxypropyl]-3,5-difluorophenol;hydrochloride
PubChem CID171256534
Molecular FormulaC9H12ClF2NO2
Molecular Weight239.65 g/mol
Exact Mass239.05
IUPAC Name2-[(1R)-1-amino-3-hydroxypropyl]-3,5-difluorophenol;hydrochloride
SMILESCl.N[C@H](CCO)c1c(O)cc(F)cc1F
InChIInChI=1S/C9H11F2NO2.ClH/c10-5-3-6(11)9(8(14)4-5)7(12)1-2-13;/h3-4,7,13-14H,1-2,12H2;1H/t7-;/m1./s1
InChIKeyDZDQZPPWPMAUEC-OGFXRTJISA-N
XLogP1.47
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.65
LogP ≤ 51.47
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-hydroxyethyl]-3,5-difluorophenol;hydrochloride
CID 171253179
2-[(1R)-1-amino-2-hydroxyethyl]-3,5-difluorophenol
CID 66513917
2-[(1R)-1-aminopent-4-enyl]-3,5-difluorophenol;hydrochloride
CID 171256554
2-[(1R)-1-amino-3-methylbutyl]-3,5-difluorophenol;hydrochloride
CID 171256551
2-[(1R)-1-amino-3-methylbut-3-enyl]-3,5-difluorophenol;hydrochloride
CID 171256557
(3R)-3-amino-3-(2,4-difluoro-6-hydroxyphenyl)propanenitrile
CID 55273671
(2S)-2-amino-2-(2,4,6-trifluorophenyl)ethanol;hydrochloride
CID 171204906
2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3,5-difluorophenol;hydrochloride
CID 171256549
(3R)-3-amino-3-(4-bromo-2,6-difluorophenyl)propan-1-ol
CID 131090979
(3R)-3-amino-3-(3,5-difluorophenyl)propan-1-ol;hydrochloride
CID 171204525
(3S)-3-amino-3-(2,4-difluorophenyl)propan-1-ol;hydrochloride
CID 126963755
(3R)-3-amino-3-(2,6-difluoro-4-methoxyphenyl)propan-1-ol;hydrochloride
CID 171215813

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-3-hydroxypropyl]-3,5-difluorophenol;hydrochloride?
The IUPAC name of 2-[(1R)-1-amino-3-hydroxypropyl]-3,5-difluorophenol;hydrochloride (CID 171256534) is 2-[(1R)-1-amino-3-hydroxypropyl]-3,5-difluorophenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-amino-3-hydroxypropyl]-3,5-difluorophenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1-amino-3-hydroxypropyl]-3,5-difluorophenol;hydrochloride is Cl.N[C@H](CCO)c1c(O)cc(F)cc1F.
What is the InChIKey of 2-[(1R)-1-amino-3-hydroxypropyl]-3,5-difluorophenol;hydrochloride?
The InChIKey is DZDQZPPWPMAUEC-OGFXRTJISA-N. The full InChI is InChI=1S/C9H11F2NO2.ClH/c10-5-3-6(11)9(8(14)4-5)7(12)1-2-13;/h3-4,7,13-14H,1-2,12H2;1H/t7-;/m1./s1.
What are the key properties of 2-[(1R)-1-amino-3-hydroxypropyl]-3,5-difluorophenol;hydrochloride?
2-[(1R)-1-amino-3-hydroxypropyl]-3,5-difluorophenol;hydrochloride has a molecular weight of 239.65 g/mol, XLogP of 1.47, 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-3-hydroxypropyl]-3,5-difluorophenol;hydrochloride is sourced from PubChem (CID 171256534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).