methyl 3-nitro-5-[4-(trifluoromethyl)phenyl]benzoate

C15H10F3NO4 — CID 134630376

IUPACmethyl 3-nitro-5-[4-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H10F3NO4/c1-23-14(20)11-6-10(7-13(8-11)19(21)22)9-2-4-12(5-3-9)15(16,17)18/h2-8H,1H3
InChIKeyXNWTWMRNHURVNS-UHFFFAOYSA-N
MW325.24 g/mol
LogP4.07
Rot. Bonds3

About methyl 3-nitro-5-[4-(trifluoromethyl)phenyl]benzoate

methyl 3-nitro-5-[4-(trifluoromethyl)phenyl]benzoate (PubChem CID 134630376) has the molecular formula C15H10F3NO4 and a molecular weight of 325.24 g/mol. Its IUPAC name is methyl 3-nitro-5-[4-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-nitro-5-[4-(trifluoromethyl)phenyl]benzoate
PubChem CID134630376
Molecular FormulaC15H10F3NO4
Molecular Weight325.24 g/mol
Exact Mass325.06
IUPAC Namemethyl 3-nitro-5-[4-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H10F3NO4/c1-23-14(20)11-6-10(7-13(8-11)19(21)22)9-2-4-12(5-3-9)15(16,17)18/h2-8H,1H3
InChIKeyXNWTWMRNHURVNS-UHFFFAOYSA-N
XLogP4.07
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.24
LogP ≤ 54.07
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

methyl 3-(4-chlorophenyl)-5-nitrobenzoate
CID 625971
1-O-methyl 3-O-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 5-nitrobenzene-1,3-dicarboxylate
CID 2649894
methyl 4-nitro-2-[4-(trifluoromethyl)phenyl]benzoate
CID 134630374
methyl 3-(3-formyl-4-hydroxyphenyl)-5-nitrobenzoate
CID 122358592
methyl 3-(3-chloro-5-fluorophenyl)-5-nitrobenzoate
CID 75488454
methyl 3-[4-(cyclopropylmethoxy)phenyl]-5-nitrobenzoate
CID 167814083
methyl 3-(4-fluoro-2-methylphenyl)-5-nitrobenzoate
CID 115512405
3-(4-methoxyphenyl)-5-nitrobenzoic acid
CID 53225450
methyl 3-(4-chlorophenyl)-5-(trifluoromethyl)benzoate
CID 75488414
methyl 3-(2-fluoro-5-methylphenyl)-5-nitrobenzoate
CID 115512386
methyl 2,6-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 134634052
3,5-dinitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 9097997

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-5-[4-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of methyl 3-nitro-5-[4-(trifluoromethyl)phenyl]benzoate (CID 134630376) is methyl 3-nitro-5-[4-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for methyl 3-nitro-5-[4-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for methyl 3-nitro-5-[4-(trifluoromethyl)phenyl]benzoate is COC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-nitro-5-[4-(trifluoromethyl)phenyl]benzoate?
The InChIKey is XNWTWMRNHURVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO4/c1-23-14(20)11-6-10(7-13(8-11)19(21)22)9-2-4-12(5-3-9)15(16,17)18/h2-8H,1H3.
What are the key properties of methyl 3-nitro-5-[4-(trifluoromethyl)phenyl]benzoate?
methyl 3-nitro-5-[4-(trifluoromethyl)phenyl]benzoate has a molecular weight of 325.24 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-5-[4-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 134630376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).