2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-methylphenol

C10H13F2NO2 — CID 131543744

IUPAC2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-methylphenol
SMILESCc1cccc([C@H](N)C(F)(F)CO)c1O
InChIInChI=1S/C10H13F2NO2/c1-6-3-2-4-7(8(6)15)9(13)10(11,12)5-14/h2-4,9,14-15H,5,13H2,1H3/t9-/m0/s1
InChIKeyXDGAROKLTRAEJM-VIFPVBQESA-N
MW217.22 g/mol
LogP1.33
Rot. Bonds3

About 2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-methylphenol

2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-methylphenol (PubChem CID 131543744) has the molecular formula C10H13F2NO2 and a molecular weight of 217.22 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-methylphenol.

Molecular Properties

Compound Name2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-methylphenol
PubChem CID131543744
Molecular FormulaC10H13F2NO2
Molecular Weight217.22 g/mol
Exact Mass217.09
IUPAC Name2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-methylphenol
SMILESCc1cccc([C@H](N)C(F)(F)CO)c1O
InChIInChI=1S/C10H13F2NO2/c1-6-3-2-4-7(8(6)15)9(13)10(11,12)5-14/h2-4,9,14-15H,5,13H2,1H3/t9-/m0/s1
InChIKeyXDGAROKLTRAEJM-VIFPVBQESA-N
XLogP1.33
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.33
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-methoxyphenol
CID 171243718
2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-chlorophenol;hydrochloride
CID 171241275
2-[(1R)-1-amino-2,2-dimethylpropyl]-6-methylphenol
CID 130731500
4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]benzene-1,2,3-triol
CID 131542064
(3R)-3-amino-2,2-difluoro-3-(2-methoxyphenyl)propan-1-ol
CID 171239731
6-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-2,3-difluorophenol;hydrochloride
CID 171253128
(3S)-3-amino-3-(3-bromo-2-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171247629
(3S)-3-amino-2,2-difluoro-3-(2-fluoro-3-methoxyphenyl)propan-1-ol;hydrochloride
CID 171248235
2-[(1S)-1,2-diaminoethyl]-6-methylphenol;hydrochloride
CID 171212487
(3S)-3-amino-2,2-difluoro-3-(2-fluoro-4-methylphenyl)propan-1-ol
CID 131503878
(3S)-3-amino-3-(2-ethoxyphenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171247121
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzene-1,2-diol
CID 131376130

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-methylphenol?
The IUPAC name of 2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-methylphenol (CID 131543744) is 2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-methylphenol.
What is the SMILES notation for 2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-methylphenol?
The canonical SMILES for 2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-methylphenol is Cc1cccc([C@H](N)C(F)(F)CO)c1O.
What is the InChIKey of 2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-methylphenol?
The InChIKey is XDGAROKLTRAEJM-VIFPVBQESA-N. The full InChI is InChI=1S/C10H13F2NO2/c1-6-3-2-4-7(8(6)15)9(13)10(11,12)5-14/h2-4,9,14-15H,5,13H2,1H3/t9-/m0/s1.
What are the key properties of 2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-methylphenol?
2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-methylphenol has a molecular weight of 217.22 g/mol, XLogP of 1.33, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-methylphenol is sourced from PubChem (CID 131543744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).