2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3,5-difluorophenol

C8H6F5NO — CID 66511522

IUPAC2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3,5-difluorophenol
SMILESN[C@@H](c1c(O)cc(F)cc1F)C(F)(F)F
InChIInChI=1S/C8H6F5NO/c9-3-1-4(10)6(5(15)2-3)7(14)8(11,12)13/h1-2,7,15H,14H2/t7-/m0/s1
InChIKeyODZVHGRISVYPBM-ZETCQYMHSA-N
MW227.13 g/mol
LogP2.23
Rot. Bonds1

About 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3,5-difluorophenol

2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3,5-difluorophenol (PubChem CID 66511522) has the molecular formula C8H6F5NO and a molecular weight of 227.13 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3,5-difluorophenol.

Molecular Properties

Compound Name2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3,5-difluorophenol
PubChem CID66511522
Molecular FormulaC8H6F5NO
Molecular Weight227.13 g/mol
Exact Mass227.04
IUPAC Name2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3,5-difluorophenol
SMILESN[C@@H](c1c(O)cc(F)cc1F)C(F)(F)F
InChIInChI=1S/C8H6F5NO/c9-3-1-4(10)6(5(15)2-3)7(14)8(11,12)13/h1-2,7,15H,14H2/t7-/m0/s1
InChIKeyODZVHGRISVYPBM-ZETCQYMHSA-N
XLogP2.23
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.13
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-bromo-3-fluorophenol
CID 66511972
2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3,5-difluorophenol;hydrochloride
CID 171256549
2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzene-1,3,5-triol;hydrochloride
CID 171252076
ethyl (3S)-3-amino-3-(2,4-difluoro-6-hydroxyphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171256529
2-[(1R)-1-amino-2-hydroxyethyl]-3,5-difluorophenol
CID 66513917
2-[(1R)-1-amino-2-hydroxyethyl]-3,5-difluorophenol;hydrochloride
CID 171253179
4-[(1R)-1-amino-2,2,2-trifluoroethyl]-3,5-difluoroaniline
CID 66511460
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluorophenol
CID 66511072
2-[(1R)-1-amino-3-hydroxypropyl]-3,5-difluorophenol;hydrochloride
CID 171256534
2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzene-1,3-diol
CID 66510899
(3R)-3-amino-3-(2,4-difluoro-6-hydroxyphenyl)propanenitrile
CID 55273671
2-[(1R)-1-amino-3-methylbutyl]-3,5-difluorophenol;hydrochloride
CID 171256551

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3,5-difluorophenol?
The IUPAC name of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3,5-difluorophenol (CID 66511522) is 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3,5-difluorophenol.
What is the SMILES notation for 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3,5-difluorophenol?
The canonical SMILES for 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3,5-difluorophenol is N[C@@H](c1c(O)cc(F)cc1F)C(F)(F)F.
What is the InChIKey of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3,5-difluorophenol?
The InChIKey is ODZVHGRISVYPBM-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H6F5NO/c9-3-1-4(10)6(5(15)2-3)7(14)8(11,12)13/h1-2,7,15H,14H2/t7-/m0/s1.
What are the key properties of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3,5-difluorophenol?
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3,5-difluorophenol has a molecular weight of 227.13 g/mol, XLogP of 2.23, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3,5-difluorophenol is sourced from PubChem (CID 66511522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).