methyl 3-nitro-4-[2-(trifluoromethoxy)phenyl]benzoate

C15H10F3NO5 — CID 134634430

IUPACmethyl 3-nitro-4-[2-(trifluoromethoxy)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccccc2OC(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C15H10F3NO5/c1-23-14(20)9-6-7-10(12(8-9)19(21)22)11-4-2-3-5-13(11)24-15(16,17)18/h2-8H,1H3
InChIKeyAURDIDBPTGAPMJ-UHFFFAOYSA-N
MW341.24 g/mol
LogP3.95
Rot. Bonds4

About methyl 3-nitro-4-[2-(trifluoromethoxy)phenyl]benzoate

methyl 3-nitro-4-[2-(trifluoromethoxy)phenyl]benzoate (PubChem CID 134634430) has the molecular formula C15H10F3NO5 and a molecular weight of 341.24 g/mol. Its IUPAC name is methyl 3-nitro-4-[2-(trifluoromethoxy)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-nitro-4-[2-(trifluoromethoxy)phenyl]benzoate
PubChem CID134634430
Molecular FormulaC15H10F3NO5
Molecular Weight341.24 g/mol
Exact Mass341.05
IUPAC Namemethyl 3-nitro-4-[2-(trifluoromethoxy)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccccc2OC(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C15H10F3NO5/c1-23-14(20)9-6-7-10(12(8-9)19(21)22)11-4-2-3-5-13(11)24-15(16,17)18/h2-8H,1H3
InChIKeyAURDIDBPTGAPMJ-UHFFFAOYSA-N
XLogP3.95
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.24
LogP ≤ 53.95
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'}

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Related Compounds

methyl 4-fluoro-3-nitrobenzoate
CID 5219721
methyl 5-amino-2-[2-(trifluoromethoxy)phenyl]benzoate
CID 168665377
4-methyl-3-nitro-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 17396372
3-methyl-4-nitro-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 16960800
methyl 3-nitro-4-pyridin-4-ylbenzoate
CID 46317476
methyl 1-methyl-4-[2-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate
CID 170457610
methyl 3-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoate
CID 134634001
5-nitro-2-[2-(trifluoromethoxy)phenyl]benzonitrile
CID 171663241
methyl (9E)-9-(2-methoxycarbonylfluoren-9-ylidene)fluorene-2-carboxylate
CID 14593436
methyl 5-fluoro-3-[2-(trifluoromethoxy)phenyl]pyridine-2-carboxylate
CID 133089142
methyl 4-methoxy-2-[2-(trifluoromethoxy)phenyl]benzoate
CID 134635550
methyl 4-(5-methylthiophen-2-yl)-3-nitrobenzoate
CID 115512510

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-4-[2-(trifluoromethoxy)phenyl]benzoate?
The IUPAC name of methyl 3-nitro-4-[2-(trifluoromethoxy)phenyl]benzoate (CID 134634430) is methyl 3-nitro-4-[2-(trifluoromethoxy)phenyl]benzoate.
What is the SMILES notation for methyl 3-nitro-4-[2-(trifluoromethoxy)phenyl]benzoate?
The canonical SMILES for methyl 3-nitro-4-[2-(trifluoromethoxy)phenyl]benzoate is COC(=O)c1ccc(-c2ccccc2OC(F)(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-nitro-4-[2-(trifluoromethoxy)phenyl]benzoate?
The InChIKey is AURDIDBPTGAPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO5/c1-23-14(20)9-6-7-10(12(8-9)19(21)22)11-4-2-3-5-13(11)24-15(16,17)18/h2-8H,1H3.
What are the key properties of methyl 3-nitro-4-[2-(trifluoromethoxy)phenyl]benzoate?
methyl 3-nitro-4-[2-(trifluoromethoxy)phenyl]benzoate has a molecular weight of 341.24 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-4-[2-(trifluoromethoxy)phenyl]benzoate is sourced from PubChem (CID 134634430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).