2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzene-1,3-diol

C8H8F3NO2 — CID 66510899

IUPAC2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzene-1,3-diol
SMILESN[C@@H](c1c(O)cccc1O)C(F)(F)F
InChIInChI=1S/C8H8F3NO2/c9-8(10,11)7(12)6-4(13)2-1-3-5(6)14/h1-3,7,13-14H,12H2/t7-/m0/s1
InChIKeyWDHJWRPWSOEBNT-ZETCQYMHSA-N
MW207.15 g/mol
LogP1.66
Rot. Bonds1

About 2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzene-1,3-diol

2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzene-1,3-diol (PubChem CID 66510899) has the molecular formula C8H8F3NO2 and a molecular weight of 207.15 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzene-1,3-diol
PubChem CID66510899
Molecular FormulaC8H8F3NO2
Molecular Weight207.15 g/mol
Exact Mass207.05
IUPAC Name2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzene-1,3-diol
SMILESN[C@@H](c1c(O)cccc1O)C(F)(F)F
InChIInChI=1S/C8H8F3NO2/c9-8(10,11)7(12)6-4(13)2-1-3-5(6)14/h1-3,7,13-14H,12H2/t7-/m0/s1
InChIKeyWDHJWRPWSOEBNT-ZETCQYMHSA-N
XLogP1.66
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.15
LogP ≤ 51.66
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-2,2,2-trifluoroethyl]benzene-1,3,5-triol;hydrochloride
CID 171252076
2-[(1S)-1-amino-2,2,2-trifluoroethyl]phenol
CID 66510923
2-[(1R)-1-amino-2,2,2-trifluoroethyl]phenol
CID 55277980
2-(1-amino-2,2,2-trifluoroethyl)phenol;hydrochloride
CID 118797641
2-[(1R)-1-amino-2,2,2-trifluoroethyl]phenol;hydrochloride
CID 73424692
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3,5-difluorophenol
CID 66511522
1-(2-bromo-6-fluorophenyl)-2,2,2-trifluoroethanamine
CID 77127823
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3-methylaniline
CID 130699502
3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenol;hydrochloride
CID 171238998
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-6-fluorophenol;hydrochloride
CID 171245844
4-(1-amino-2,2,2-trifluoroethyl)benzene-1,2,3-triol
CID 130059147
(1R)-2,2,2-trifluoro-1-(2,3,6-trichlorophenyl)ethanamine;hydrochloride
CID 171243893

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzene-1,3-diol?
The IUPAC name of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzene-1,3-diol (CID 66510899) is 2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzene-1,3-diol.
What is the SMILES notation for 2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzene-1,3-diol?
The canonical SMILES for 2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzene-1,3-diol is N[C@@H](c1c(O)cccc1O)C(F)(F)F.
What is the InChIKey of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzene-1,3-diol?
The InChIKey is WDHJWRPWSOEBNT-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H8F3NO2/c9-8(10,11)7(12)6-4(13)2-1-3-5(6)14/h1-3,7,13-14H,12H2/t7-/m0/s1.
What are the key properties of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzene-1,3-diol?
2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzene-1,3-diol has a molecular weight of 207.15 g/mol, XLogP of 1.66, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzene-1,3-diol is sourced from PubChem (CID 66510899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).