(4-nitrophenyl)methyl 2-(trifluoromethyl)benzoate

C15H10F3NO4 — CID 2363210

IUPAC(4-nitrophenyl)methyl 2-(trifluoromethyl)benzoate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H10F3NO4/c16-15(17,18)13-4-2-1-3-12(13)14(20)23-9-10-5-7-11(8-6-10)19(21)22/h1-8H,9H2
InChIKeyMOQZMDXBORELEC-UHFFFAOYSA-N
MW325.24 g/mol
LogP3.97
Rot. Bonds4

About (4-nitrophenyl)methyl 2-(trifluoromethyl)benzoate

(4-nitrophenyl)methyl 2-(trifluoromethyl)benzoate (PubChem CID 2363210) has the molecular formula C15H10F3NO4 and a molecular weight of 325.24 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-(trifluoromethyl)benzoate
PubChem CID2363210
Molecular FormulaC15H10F3NO4
Molecular Weight325.24 g/mol
Exact Mass325.06
IUPAC Name(4-nitrophenyl)methyl 2-(trifluoromethyl)benzoate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H10F3NO4/c16-15(17,18)13-4-2-1-3-12(13)14(20)23-9-10-5-7-11(8-6-10)19(21)22/h1-8H,9H2
InChIKeyMOQZMDXBORELEC-UHFFFAOYSA-N
XLogP3.97
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.24
LogP ≤ 53.97
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

bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
(4-nitrophenyl)methyl 2-benzoylbenzoate
CID 4601461
[2-(trifluoromethyl)phenyl]methyl 2-amino-5-nitrobenzoate
CID 24527323
(4-nitrophenyl)methyl 2-(phenylcarbamoyl)benzoate
CID 122605255
(4-nitrophenyl)methyl 9,10-dioxoanthracene-1-carboxylate
CID 7969782
1-O-heptyl 2-O-[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 91720102
(4-nitrophenyl)methyl 1-hydroxynaphthalene-2-carboxylate
CID 958589
(4-nitrophenyl)methyl 2-hydroxy-4-nitrobenzoate
CID 3091025
(4-nitrophenyl)methyl 3-methoxy-2-methylbenzoate
CID 140966954
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7838147
methyl 3-(4-nitrophenyl)-2-[[2-(trifluoromethyl)benzenecarbothioyl]amino]propanoate
CID 18406043

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-(trifluoromethyl)benzoate?
The IUPAC name of (4-nitrophenyl)methyl 2-(trifluoromethyl)benzoate (CID 2363210) is (4-nitrophenyl)methyl 2-(trifluoromethyl)benzoate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-(trifluoromethyl)benzoate?
The canonical SMILES for (4-nitrophenyl)methyl 2-(trifluoromethyl)benzoate is O=C(OCc1ccc([N+](=O)[O-])cc1)c1ccccc1C(F)(F)F.
What is the InChIKey of (4-nitrophenyl)methyl 2-(trifluoromethyl)benzoate?
The InChIKey is MOQZMDXBORELEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO4/c16-15(17,18)13-4-2-1-3-12(13)14(20)23-9-10-5-7-11(8-6-10)19(21)22/h1-8H,9H2.
What are the key properties of (4-nitrophenyl)methyl 2-(trifluoromethyl)benzoate?
(4-nitrophenyl)methyl 2-(trifluoromethyl)benzoate has a molecular weight of 325.24 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-(trifluoromethyl)benzoate is sourced from PubChem (CID 2363210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).