3-[4-nitro-2-(trifluoromethyl)phenoxy]benzoate

C14H7F3NO5- — CID 6923587

IUPAC3-[4-nitro-2-(trifluoromethyl)phenoxy]benzoate
SMILESO=C([O-])c1cccc(Oc2ccc([N+](=O)[O-])cc2C(F)(F)F)c1
InChIInChI=1S/C14H8F3NO5/c15-14(16,17)11-7-9(18(21)22)4-5-12(11)23-10-3-1-2-8(6-10)13(19)20/h1-7H,(H,19,20)/p-1
InChIKeyGZPGTEAZLDBVSZ-UHFFFAOYSA-M
MW326.21 g/mol
LogP2.77
Rot. Bonds4

About 3-[4-nitro-2-(trifluoromethyl)phenoxy]benzoate

3-[4-nitro-2-(trifluoromethyl)phenoxy]benzoate (PubChem CID 6923587) has the molecular formula C14H7F3NO5- and a molecular weight of 326.21 g/mol. Its IUPAC name is 3-[4-nitro-2-(trifluoromethyl)phenoxy]benzoate.

Molecular Properties

Compound Name3-[4-nitro-2-(trifluoromethyl)phenoxy]benzoate
PubChem CID6923587
Molecular FormulaC14H7F3NO5-
Molecular Weight326.21 g/mol
Exact Mass326.03
IUPAC Name3-[4-nitro-2-(trifluoromethyl)phenoxy]benzoate
SMILESO=C([O-])c1cccc(Oc2ccc([N+](=O)[O-])cc2C(F)(F)F)c1
InChIInChI=1S/C14H8F3NO5/c15-14(16,17)11-7-9(18(21)22)4-5-12(11)23-10-3-1-2-8(6-10)13(19)20/h1-7H,(H,19,20)/p-1
InChIKeyGZPGTEAZLDBVSZ-UHFFFAOYSA-M
XLogP2.77
TPSA92.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.21
LogP ≤ 52.77
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'}

Analyze 3-[4-nitro-2-(trifluoromethyl)phenoxy]benzoate 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

3-(4-nitrophenoxy)benzoate
CID 3680439
4-[4-nitro-2-(trifluoromethyl)phenoxy]phenol
CID 13208372
1-[3-(2-fluoro-4-nitrophenoxy)phenyl]ethanone
CID 47184501
N-[2-methyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-4-nitrobenzamide
CID 176915775
N-[4-(4-nitrophenoxy)-3-(trifluoromethyl)phenyl]carbamate
CID 69143330
4-[4-nitro-2-(trifluoromethyl)phenoxy]-N-[3-nitro-5-(trifluoromethyl)phenyl]benzamide
CID 176915777
3-[2-chloro-5-nitro-4-(trifluoromethyl)phenoxy]benzoic acid
CID 14835989
5-nitro-2-[3-(trifluoromethyl)phenoxy]aniline
CID 62507654
5-[3,5-dimethyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-1,3-dimethyl-2-[4-nitro-2-(trifluoromethyl)phenoxy]benzene
CID 141196141
1-[3-(2-chloro-5-nitrophenoxy)phenyl]ethanone
CID 79168562
3-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]benzonitrile
CID 60586377
3-[2-(trifluoromethyl)phenoxy]benzamide
CID 133055658

Frequently Asked Questions

What is the IUPAC name of 3-[4-nitro-2-(trifluoromethyl)phenoxy]benzoate?
The IUPAC name of 3-[4-nitro-2-(trifluoromethyl)phenoxy]benzoate (CID 6923587) is 3-[4-nitro-2-(trifluoromethyl)phenoxy]benzoate.
What is the SMILES notation for 3-[4-nitro-2-(trifluoromethyl)phenoxy]benzoate?
The canonical SMILES for 3-[4-nitro-2-(trifluoromethyl)phenoxy]benzoate is O=C([O-])c1cccc(Oc2ccc([N+](=O)[O-])cc2C(F)(F)F)c1.
What is the InChIKey of 3-[4-nitro-2-(trifluoromethyl)phenoxy]benzoate?
The InChIKey is GZPGTEAZLDBVSZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H8F3NO5/c15-14(16,17)11-7-9(18(21)22)4-5-12(11)23-10-3-1-2-8(6-10)13(19)20/h1-7H,(H,19,20)/p-1.
What are the key properties of 3-[4-nitro-2-(trifluoromethyl)phenoxy]benzoate?
3-[4-nitro-2-(trifluoromethyl)phenoxy]benzoate has a molecular weight of 326.21 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-nitro-2-(trifluoromethyl)phenoxy]benzoate is sourced from PubChem (CID 6923587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).