2,2,2-trifluoroethyl N-(2-hydroxy-4-nitrophenyl)carbamate

C9H7F3N2O5 — CID 107746041

IUPAC2,2,2-trifluoroethyl N-(2-hydroxy-4-nitrophenyl)carbamate
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1O)OCC(F)(F)F
InChIInChI=1S/C9H7F3N2O5/c10-9(11,12)4-19-8(16)13-6-2-1-5(14(17)18)3-7(6)15/h1-3,15H,4H2,(H,13,16)
InChIKeyFXSMUHBBDKVAPK-UHFFFAOYSA-N
MW280.16 g/mol
LogP2.41
Rot. Bonds3

About 2,2,2-trifluoroethyl N-(2-hydroxy-4-nitrophenyl)carbamate

2,2,2-trifluoroethyl N-(2-hydroxy-4-nitrophenyl)carbamate (PubChem CID 107746041) has the molecular formula C9H7F3N2O5 and a molecular weight of 280.16 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-(2-hydroxy-4-nitrophenyl)carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-(2-hydroxy-4-nitrophenyl)carbamate
PubChem CID107746041
Molecular FormulaC9H7F3N2O5
Molecular Weight280.16 g/mol
Exact Mass280.03
IUPAC Name2,2,2-trifluoroethyl N-(2-hydroxy-4-nitrophenyl)carbamate
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1O)OCC(F)(F)F
InChIInChI=1S/C9H7F3N2O5/c10-9(11,12)4-19-8(16)13-6-2-1-5(14(17)18)3-7(6)15/h1-3,15H,4H2,(H,13,16)
InChIKeyFXSMUHBBDKVAPK-UHFFFAOYSA-N
XLogP2.41
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.16
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', '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

5-nitro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 63110726
4-nitro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 63110767
2,2,2-trifluoroethyl N-(2-methoxy-5-nitrophenyl)carbamate
CID 39871460
1-(2-hydroxy-4-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 157365653
(2R)-2,3,3,3-tetrafluoro-N-(2-hydroxy-4-nitrophenyl)propanamide
CID 7285095
N-(2-hydroxy-5-nitrophenyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 97065932
1-amino-N-(2-hydroxy-4-nitrophenyl)cyclopropane-1-carboxamide
CID 107744191
(2R)-2-amino-N-(2-hydroxy-4-nitrophenyl)-3,3-dimethylbutanamide
CID 107744218
(2S)-2-amino-N-(2-hydroxy-4-nitrophenyl)butanamide
CID 107744397
5-amino-N-(2-hydroxy-4-nitrophenyl)pentanamide
CID 107744274
(2S,3S)-2-amino-N-(2-hydroxy-4-nitrophenyl)-3-methylpentanamide
CID 107744120
N-(2-hydroxy-4-nitrophenyl)-2-(4-hydroxyphenyl)acetamide
CID 107745071

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-(2-hydroxy-4-nitrophenyl)carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-(2-hydroxy-4-nitrophenyl)carbamate (CID 107746041) is 2,2,2-trifluoroethyl N-(2-hydroxy-4-nitrophenyl)carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-(2-hydroxy-4-nitrophenyl)carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-(2-hydroxy-4-nitrophenyl)carbamate is O=C(Nc1ccc([N+](=O)[O-])cc1O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-(2-hydroxy-4-nitrophenyl)carbamate?
The InChIKey is FXSMUHBBDKVAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O5/c10-9(11,12)4-19-8(16)13-6-2-1-5(14(17)18)3-7(6)15/h1-3,15H,4H2,(H,13,16).
What are the key properties of 2,2,2-trifluoroethyl N-(2-hydroxy-4-nitrophenyl)carbamate?
2,2,2-trifluoroethyl N-(2-hydroxy-4-nitrophenyl)carbamate has a molecular weight of 280.16 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-(2-hydroxy-4-nitrophenyl)carbamate is sourced from PubChem (CID 107746041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).