3-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-hydroxy-4-nitrobenzonitrile

C9H6F3N3O3 — CID 66511895

IUPAC3-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-hydroxy-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c([C@@H](N)C(F)(F)F)c1O
InChIInChI=1S/C9H6F3N3O3/c10-9(11,12)8(14)6-5(15(17)18)2-1-4(3-13)7(6)16/h1-2,8,16H,14H2/t8-/m1/s1
InChIKeyLTFKBDITZQQUAB-MRVPVSSYSA-N
MW261.16 g/mol
LogP1.73
Rot. Bonds2

About 3-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-hydroxy-4-nitrobenzonitrile

3-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-hydroxy-4-nitrobenzonitrile (PubChem CID 66511895) has the molecular formula C9H6F3N3O3 and a molecular weight of 261.16 g/mol. Its IUPAC name is 3-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-hydroxy-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-hydroxy-4-nitrobenzonitrile
PubChem CID66511895
Molecular FormulaC9H6F3N3O3
Molecular Weight261.16 g/mol
Exact Mass261.04
IUPAC Name3-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-hydroxy-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c([C@@H](N)C(F)(F)F)c1O
InChIInChI=1S/C9H6F3N3O3/c10-9(11,12)8(14)6-5(15(17)18)2-1-4(3-13)7(6)16/h1-2,8,16H,14H2/t8-/m1/s1
InChIKeyLTFKBDITZQQUAB-MRVPVSSYSA-N
XLogP1.73
TPSA113.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.16
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-hydroxy-4-nitrobenzoic acid
CID 66511932
3-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-bromo-2-hydroxybenzonitrile;hydrochloride
CID 171254539
2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-methyl-3-nitrophenol;hydrochloride
CID 171255326
4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-nitrophenol
CID 66511298
2-[(1R)-1-amino-2,2-dimethylpropyl]-6-chloro-3-nitrophenol;hydrochloride
CID 171258788
ethyl (3S)-3-amino-2,2-difluoro-3-(2-hydroxy-3-methyl-6-nitrophenyl)propanoate
CID 171258637
6-cyano-2-hydroxy-3-nitrobenzoic acid
CID 131403400
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-fluoro-6-nitrophenol
CID 66511647
(1S)-2,2,2-trifluoro-1-(5-fluoro-2-nitrophenyl)ethanamine
CID 66510268
(1S)-2,2,2-trifluoro-1-(4-methyl-2-nitrophenyl)ethanamine
CID 66510237
ethyl (3S)-3-amino-3-(6-bromo-3-cyano-2-hydroxyphenyl)-2,2-difluoropropanoate
CID 171257880
3-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-2-hydroxybenzonitrile;hydrochloride
CID 171254565

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-hydroxy-4-nitrobenzonitrile?
The IUPAC name of 3-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-hydroxy-4-nitrobenzonitrile (CID 66511895) is 3-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-hydroxy-4-nitrobenzonitrile.
What is the SMILES notation for 3-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-hydroxy-4-nitrobenzonitrile?
The canonical SMILES for 3-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-hydroxy-4-nitrobenzonitrile is N#Cc1ccc([N+](=O)[O-])c([C@@H](N)C(F)(F)F)c1O.
What is the InChIKey of 3-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-hydroxy-4-nitrobenzonitrile?
The InChIKey is LTFKBDITZQQUAB-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H6F3N3O3/c10-9(11,12)8(14)6-5(15(17)18)2-1-4(3-13)7(6)16/h1-2,8,16H,14H2/t8-/m1/s1.
What are the key properties of 3-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-hydroxy-4-nitrobenzonitrile?
3-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-hydroxy-4-nitrobenzonitrile has a molecular weight of 261.16 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-hydroxy-4-nitrobenzonitrile is sourced from PubChem (CID 66511895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).