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

C10H12F3NO3 — CID 171256039

IUPAC2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-fluoro-6-methoxyphenol
SMILESCOc1cc(F)cc([C@@H](N)C(F)(F)CO)c1O
InChIInChI=1S/C10H12F3NO3/c1-17-7-3-5(11)2-6(8(7)16)9(14)10(12,13)4-15/h2-3,9,15-16H,4,14H2,1H3/t9-/m1/s1
InChIKeyLWZDPIXTMFHFRC-SECBINFHSA-N
MW251.20 g/mol
LogP1.17
Rot. Bonds4

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

2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-fluoro-6-methoxyphenol (PubChem CID 171256039) has the molecular formula C10H12F3NO3 and a molecular weight of 251.20 g/mol. Its IUPAC name is 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-fluoro-6-methoxyphenol.

Molecular Properties

Compound Name2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-fluoro-6-methoxyphenol
PubChem CID171256039
Molecular FormulaC10H12F3NO3
Molecular Weight251.20 g/mol
Exact Mass251.08
IUPAC Name2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-fluoro-6-methoxyphenol
SMILESCOc1cc(F)cc([C@@H](N)C(F)(F)CO)c1O
InChIInChI=1S/C10H12F3NO3/c1-17-7-3-5(11)2-6(8(7)16)9(14)10(12,13)4-15/h2-3,9,15-16H,4,14H2,1H3/t9-/m1/s1
InChIKeyLWZDPIXTMFHFRC-SECBINFHSA-N
XLogP1.17
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.20
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-fluoro-6-methoxyphenol
CID 171259381
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-fluoro-6-methoxyphenol
CID 171256037
(3S)-3-amino-2,2-difluoro-3-(2-fluoro-4,5-dimethoxyphenyl)propan-1-ol
CID 171251040
2-[(1R)-1-amino-2-hydroxyethyl]-4-fluoro-6-methoxyphenol
CID 66514040
2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-methoxyphenol
CID 171243718
2-[(1R)-1-amino-2-fluoroethyl]-4-fluoro-6-methoxyphenol
CID 131154819
(3R)-3-amino-2,2-difluoro-3-(2,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride
CID 171239383
4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3-methoxyphenol;hydrochloride
CID 171246564
2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-bromo-4-methoxyphenol;hydrochloride
CID 171254342
(3R)-3-amino-2,2-difluoro-3-(2-methoxyphenyl)propan-1-ol
CID 171239731
(3R)-3-amino-3-(4-bromo-2,5-dimethoxyphenyl)-2,2-difluoropropan-1-ol
CID 171244525
(3R)-3-amino-2,2-difluoro-3-(2,3,5-trifluorophenyl)propan-1-ol
CID 131611321

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-fluoro-6-methoxyphenol?
The IUPAC name of 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-fluoro-6-methoxyphenol (CID 171256039) is 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-fluoro-6-methoxyphenol.
What is the SMILES notation for 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-fluoro-6-methoxyphenol?
The canonical SMILES for 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-fluoro-6-methoxyphenol is COc1cc(F)cc([C@@H](N)C(F)(F)CO)c1O.
What is the InChIKey of 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-fluoro-6-methoxyphenol?
The InChIKey is LWZDPIXTMFHFRC-SECBINFHSA-N. The full InChI is InChI=1S/C10H12F3NO3/c1-17-7-3-5(11)2-6(8(7)16)9(14)10(12,13)4-15/h2-3,9,15-16H,4,14H2,1H3/t9-/m1/s1.
What are the key properties of 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-fluoro-6-methoxyphenol?
2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-fluoro-6-methoxyphenol has a molecular weight of 251.20 g/mol, XLogP of 1.17, 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]-4-fluoro-6-methoxyphenol is sourced from PubChem (CID 171256039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).