2-(1-amino-3-hydroxypropyl)-3,6-difluorophenol

C9H11F2NO2 — CID 131010821

IUPAC2-(1-amino-3-hydroxypropyl)-3,6-difluorophenol
SMILESNC(CCO)c1c(F)ccc(F)c1O
InChIInChI=1S/C9H11F2NO2/c10-5-1-2-6(11)9(14)8(5)7(12)3-4-13/h1-2,7,13-14H,3-4,12H2
InChIKeyDOBRQAJQNVZHHS-UHFFFAOYSA-N
MW203.19 g/mol
LogP1.05
Rot. Bonds3

About 2-(1-amino-3-hydroxypropyl)-3,6-difluorophenol

2-(1-amino-3-hydroxypropyl)-3,6-difluorophenol (PubChem CID 131010821) has the molecular formula C9H11F2NO2 and a molecular weight of 203.19 g/mol. Its IUPAC name is 2-(1-amino-3-hydroxypropyl)-3,6-difluorophenol.

Molecular Properties

Compound Name2-(1-amino-3-hydroxypropyl)-3,6-difluorophenol
PubChem CID131010821
Molecular FormulaC9H11F2NO2
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Name2-(1-amino-3-hydroxypropyl)-3,6-difluorophenol
SMILESNC(CCO)c1c(F)ccc(F)c1O
InChIInChI=1S/C9H11F2NO2/c10-5-1-2-6(11)9(14)8(5)7(12)3-4-13/h1-2,7,13-14H,3-4,12H2
InChIKeyDOBRQAJQNVZHHS-UHFFFAOYSA-N
XLogP1.05
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 51.05
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-fluoro-6-methylphenol
CID 84668827
2-[(1R)-1-amino-3-hydroxypropyl]-3-fluoro-6-methylphenol;hydrochloride
CID 171257305
2-[(1S)-1-amino-3-hydroxypropyl]-3-bromo-6-fluorophenol;hydrochloride
CID 171253035
2-[(1S)-1-aminopropyl]-3,6-difluorophenol
CID 131195771
2-[(1R)-1-amino-3-hydroxypropyl]-4-fluoro-3-methylphenol
CID 55272188
(3R)-3-amino-3-(2-fluoro-6-iodophenyl)propan-1-ol
CID 130706379
2-[(1R)-1,3-diaminopropyl]-3-fluoro-6-methylphenol;hydrochloride
CID 171257321
3-[(1R)-1-amino-3-hydroxypropyl]-6-fluoro-2-hydroxybenzonitrile
CID 131525644
(3S)-3-amino-3-(2-chloro-6-fluorophenyl)propan-1-ol;hydrochloride
CID 171219710
(3S)-3-amino-3-(2-bromo-6-fluorophenyl)propan-1-ol;hydrochloride
CID 171223240
3-amino-3-(3,5-difluoro-4-pyridinyl)propan-1-ol
CID 55272447
2-[(1S)-1-aminobutyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253553

Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-3-hydroxypropyl)-3,6-difluorophenol?
The IUPAC name of 2-(1-amino-3-hydroxypropyl)-3,6-difluorophenol (CID 131010821) is 2-(1-amino-3-hydroxypropyl)-3,6-difluorophenol.
What is the SMILES notation for 2-(1-amino-3-hydroxypropyl)-3,6-difluorophenol?
The canonical SMILES for 2-(1-amino-3-hydroxypropyl)-3,6-difluorophenol is NC(CCO)c1c(F)ccc(F)c1O.
What is the InChIKey of 2-(1-amino-3-hydroxypropyl)-3,6-difluorophenol?
The InChIKey is DOBRQAJQNVZHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2NO2/c10-5-1-2-6(11)9(14)8(5)7(12)3-4-13/h1-2,7,13-14H,3-4,12H2.
What are the key properties of 2-(1-amino-3-hydroxypropyl)-3,6-difluorophenol?
2-(1-amino-3-hydroxypropyl)-3,6-difluorophenol has a molecular weight of 203.19 g/mol, XLogP of 1.05, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-3-hydroxypropyl)-3,6-difluorophenol is sourced from PubChem (CID 131010821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).