ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate

C10H8F3NO5 — CID 30329

IUPACethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8F3NO5/c1-2-18-9(15)19-8-4-3-6(10(11,12)13)5-7(8)14(16)17/h3-5H,2H2,1H3
InChIKeyPZTSFDBDXHHPJQ-UHFFFAOYSA-N
MW279.17 g/mol
LogP3.15
Rot. Bonds3

About ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate

ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate (PubChem CID 30329) has the molecular formula C10H8F3NO5 and a molecular weight of 279.17 g/mol. Its IUPAC name is ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate.

Molecular Properties

Compound Nameethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
PubChem CID30329
Molecular FormulaC10H8F3NO5
Molecular Weight279.17 g/mol
Exact Mass279.04
IUPAC Nameethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8F3NO5/c1-2-18-9(15)19-8-4-3-6(10(11,12)13)5-7(8)14(16)17/h3-5H,2H2,1H3
InChIKeyPZTSFDBDXHHPJQ-UHFFFAOYSA-N
XLogP3.15
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.17
LogP ≤ 53.15
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoate
CID 11461383
2-[2-nitro-4-(trifluoromethyl)phenoxy]propanamide
CID 82000895
[2-nitro-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate
CID 174495859
diethyl 2-[2-nitro-4-(trifluoromethyl)benzoyl]propanedioate
CID 54118611
3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid
CID 8707348
ethyl (5-fluoro-2-nitrophenyl) carbonate
CID 91722650
ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 2916371
ethyl 4-ethynyl-4-[2-nitro-4-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
CID 21272577
4-ethyl-5-methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]pyrazole-1-carboxamide
CID 91586699
2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]prop-2-en-1-amine
CID 103067417
2-methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]propan-1-amine
CID 82000597
ethyl 2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]acetate
CID 23255854

Frequently Asked Questions

What is the IUPAC name of ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate?
The IUPAC name of ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate (CID 30329) is ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate.
What is the SMILES notation for ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate?
The canonical SMILES for ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate is CCOC(=O)Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate?
The InChIKey is PZTSFDBDXHHPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO5/c1-2-18-9(15)19-8-4-3-6(10(11,12)13)5-7(8)14(16)17/h3-5H,2H2,1H3.
What are the key properties of ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate?
ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate has a molecular weight of 279.17 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate is sourced from PubChem (CID 30329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).