2,2,2-trifluoroethyl N-(2-methoxy-5-nitrophenyl)carbamate

C10H9F3N2O5 — CID 39871460

IUPAC2,2,2-trifluoroethyl N-(2-methoxy-5-nitrophenyl)carbamate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)OCC(F)(F)F
InChIInChI=1S/C10H9F3N2O5/c1-19-8-3-2-6(15(17)18)4-7(8)14-9(16)20-5-10(11,12)13/h2-4H,5H2,1H3,(H,14,16)
InChIKeyTTWGIZRXJRNWJI-UHFFFAOYSA-N
MW294.19 g/mol
LogP2.71
Rot. Bonds4

About 2,2,2-trifluoroethyl N-(2-methoxy-5-nitrophenyl)carbamate

2,2,2-trifluoroethyl N-(2-methoxy-5-nitrophenyl)carbamate (PubChem CID 39871460) has the molecular formula C10H9F3N2O5 and a molecular weight of 294.19 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-(2-methoxy-5-nitrophenyl)carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-(2-methoxy-5-nitrophenyl)carbamate
PubChem CID39871460
Molecular FormulaC10H9F3N2O5
Molecular Weight294.19 g/mol
Exact Mass294.05
IUPAC Name2,2,2-trifluoroethyl N-(2-methoxy-5-nitrophenyl)carbamate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)OCC(F)(F)F
InChIInChI=1S/C10H9F3N2O5/c1-19-8-3-2-6(15(17)18)4-7(8)14-9(16)20-5-10(11,12)13/h2-4H,5H2,1H3,(H,14,16)
InChIKeyTTWGIZRXJRNWJI-UHFFFAOYSA-N
XLogP2.71
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-nitro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 63110767
2,2,2-trifluoroethyl N-(2-hydroxy-4-nitrophenyl)carbamate
CID 107746041
5-nitro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 63110726
2-amino-2-ethyl-N-(2-methoxy-5-nitrophenyl)butanamide
CID 79809415
phenyl N-(2-methoxy-5-nitrophenyl)carbamate
CID 12941467
3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid
CID 62230736
2-(2-aminoethoxy)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 79464169
1-ethyl-3-(2-methoxy-5-nitrophenyl)urea
CID 75412823
N-(2-methoxy-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115949950
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 7796356
N-(2-amino-5-methylphenyl)-N'-(2-methoxy-5-nitrophenyl)oxamide
CID 108532452
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] propanoate
CID 2087469

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-(2-methoxy-5-nitrophenyl)carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-(2-methoxy-5-nitrophenyl)carbamate (CID 39871460) is 2,2,2-trifluoroethyl N-(2-methoxy-5-nitrophenyl)carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-(2-methoxy-5-nitrophenyl)carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-(2-methoxy-5-nitrophenyl)carbamate is COc1ccc([N+](=O)[O-])cc1NC(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-(2-methoxy-5-nitrophenyl)carbamate?
The InChIKey is TTWGIZRXJRNWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O5/c1-19-8-3-2-6(15(17)18)4-7(8)14-9(16)20-5-10(11,12)13/h2-4H,5H2,1H3,(H,14,16).
What are the key properties of 2,2,2-trifluoroethyl N-(2-methoxy-5-nitrophenyl)carbamate?
2,2,2-trifluoroethyl N-(2-methoxy-5-nitrophenyl)carbamate has a molecular weight of 294.19 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-(2-methoxy-5-nitrophenyl)carbamate is sourced from PubChem (CID 39871460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).