2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-fluoro-3-(trifluoromethyl)phenol

C10H9F6NO2 — CID 171259118

IUPAC2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-fluoro-3-(trifluoromethyl)phenol
SMILESN[C@@H](c1c(C(F)(F)F)ccc(F)c1O)C(F)(F)CO
InChIInChI=1S/C10H9F6NO2/c11-5-2-1-4(10(14,15)16)6(7(5)19)8(17)9(12,13)3-18/h1-2,8,18-19H,3,17H2/t8-/m0/s1
InChIKeyVUUGYWVWXFHOQP-QMMMGPOBSA-N
MW289.18 g/mol
LogP2.18
Rot. Bonds3

About 2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-fluoro-3-(trifluoromethyl)phenol

2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-fluoro-3-(trifluoromethyl)phenol (PubChem CID 171259118) has the molecular formula C10H9F6NO2 and a molecular weight of 289.18 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-fluoro-3-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-fluoro-3-(trifluoromethyl)phenol
PubChem CID171259118
Molecular FormulaC10H9F6NO2
Molecular Weight289.18 g/mol
Exact Mass289.05
IUPAC Name2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-fluoro-3-(trifluoromethyl)phenol
SMILESN[C@@H](c1c(C(F)(F)F)ccc(F)c1O)C(F)(F)CO
InChIInChI=1S/C10H9F6NO2/c11-5-2-1-4(10(14,15)16)6(7(5)19)8(17)9(12,13)3-18/h1-2,8,18-19H,3,17H2/t8-/m0/s1
InChIKeyVUUGYWVWXFHOQP-QMMMGPOBSA-N
XLogP2.18
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.18
LogP ≤ 52.18
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-[(1S)-1-amino-2-hydroxyethyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride
CID 171259080
2-[(1S)-1-amino-2-fluoroethyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride
CID 171259092
2-[(1R)-1,2-diaminoethyl]-6-fluoro-3-(trifluoromethyl)phenol
CID 66517829
2-[(1S)-1-aminopropyl]-6-fluoro-3-(trifluoromethyl)phenol
CID 131292479
(3R)-3-amino-3-(2,6-difluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171241028
ethyl (3R)-3-amino-2,2-difluoro-3-[3-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate
CID 171255743
2-[(1R)-1-amino-3-methylbut-3-enyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride
CID 171259131
(3R)-3-amino-3-(3-bromo-2,6-difluorophenyl)-2,2-difluoropropan-1-ol
CID 131392243
6-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-2,3-difluorophenol;hydrochloride
CID 171253128
2-[(S)-amino(cyclopentyl)methyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride
CID 171255758
methyl (3S)-3-amino-3-[3-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171255740
(3R)-3-amino-2,2-difluoro-3-(2,3,4,5,6-pentafluorophenyl)propan-1-ol
CID 171243144

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-fluoro-3-(trifluoromethyl)phenol?
The IUPAC name of 2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-fluoro-3-(trifluoromethyl)phenol (CID 171259118) is 2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-fluoro-3-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-fluoro-3-(trifluoromethyl)phenol?
The canonical SMILES for 2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-fluoro-3-(trifluoromethyl)phenol is N[C@@H](c1c(C(F)(F)F)ccc(F)c1O)C(F)(F)CO.
What is the InChIKey of 2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-fluoro-3-(trifluoromethyl)phenol?
The InChIKey is VUUGYWVWXFHOQP-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H9F6NO2/c11-5-2-1-4(10(14,15)16)6(7(5)19)8(17)9(12,13)3-18/h1-2,8,18-19H,3,17H2/t8-/m0/s1.
What are the key properties of 2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-fluoro-3-(trifluoromethyl)phenol?
2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-fluoro-3-(trifluoromethyl)phenol has a molecular weight of 289.18 g/mol, XLogP of 2.18, 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-fluoro-3-(trifluoromethyl)phenol is sourced from PubChem (CID 171259118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).