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

C10H9F3N2O4 — CID 39871530

IUPAC2,2,2-trifluoroethyl N-methyl-N-(4-nitrophenyl)carbamate
SMILESCN(C(=O)OCC(F)(F)F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H9F3N2O4/c1-14(9(16)19-6-10(11,12)13)7-2-4-8(5-3-7)15(17)18/h2-5H,6H2,1H3
InChIKeyDONSPTQCMIZPST-UHFFFAOYSA-N
MW278.19 g/mol
LogP2.73
Rot. Bonds3

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

2,2,2-trifluoroethyl N-methyl-N-(4-nitrophenyl)carbamate (PubChem CID 39871530) has the molecular formula C10H9F3N2O4 and a molecular weight of 278.19 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-methyl-N-(4-nitrophenyl)carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-methyl-N-(4-nitrophenyl)carbamate
PubChem CID39871530
Molecular FormulaC10H9F3N2O4
Molecular Weight278.19 g/mol
Exact Mass278.05
IUPAC Name2,2,2-trifluoroethyl N-methyl-N-(4-nitrophenyl)carbamate
SMILESCN(C(=O)OCC(F)(F)F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H9F3N2O4/c1-14(9(16)19-6-10(11,12)13)7-2-4-8(5-3-7)15(17)18/h2-5H,6H2,1H3
InChIKeyDONSPTQCMIZPST-UHFFFAOYSA-N
XLogP2.73
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

benzyl N-methyl-N-(4-nitrophenyl)carbamate
CID 102148526
1-chloroethyl N-methyl-N-(4-nitrophenyl)carbamate
CID 70215263
(2S,3S)-2-amino-N,3-dimethyl-N-(4-nitrophenyl)pentanamide
CID 61148730
N-(4-nitrophenyl)-N-(trifluoromethyl)acetamide
CID 56945017
2-[[methyl-(4-nitrophenyl)carbamoyl]amino]acetic acid
CID 43445668
(2S)-2-amino-N,3-dimethyl-N-(4-nitrophenyl)butanamide
CID 61148819
2-(N-methyl-4-nitroanilino)ethyl acetate
CID 91724161
5-chloro-N-methyl-N-(4-nitrophenyl)pentanamide
CID 28971596
2,2,2-trifluoroethyl N-(2-methoxy-5-nitrophenyl)carbamate
CID 39871460
2,2,2-trifluoroethyl N-(2-hydroxy-4-nitrophenyl)carbamate
CID 107746041
2-cyclopentyloxy-N-methyl-N-(4-nitrophenyl)acetamide
CID 75415358
methyl N-tert-butyl-N-(4-nitrophenyl)carbamate
CID 121230079

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-methyl-N-(4-nitrophenyl)carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-methyl-N-(4-nitrophenyl)carbamate (CID 39871530) is 2,2,2-trifluoroethyl N-methyl-N-(4-nitrophenyl)carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-methyl-N-(4-nitrophenyl)carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-methyl-N-(4-nitrophenyl)carbamate is CN(C(=O)OCC(F)(F)F)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2,2,2-trifluoroethyl N-methyl-N-(4-nitrophenyl)carbamate?
The InChIKey is DONSPTQCMIZPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O4/c1-14(9(16)19-6-10(11,12)13)7-2-4-8(5-3-7)15(17)18/h2-5H,6H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl N-methyl-N-(4-nitrophenyl)carbamate?
2,2,2-trifluoroethyl N-methyl-N-(4-nitrophenyl)carbamate has a molecular weight of 278.19 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-methyl-N-(4-nitrophenyl)carbamate is sourced from PubChem (CID 39871530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).