methyl 4-[2,3-difluoro-4-(trifluoromethyl)anilino]benzoate

C15H10F5NO2 — CID 155712969

IUPACmethyl 4-[2,3-difluoro-4-(trifluoromethyl)anilino]benzoate
SMILESCOC(=O)c1ccc(Nc2ccc(C(F)(F)F)c(F)c2F)cc1
InChIInChI=1S/C15H10F5NO2/c1-23-14(22)8-2-4-9(5-3-8)21-11-7-6-10(15(18,19)20)12(16)13(11)17/h2-7,21H,1H3
InChIKeyQDUZRISJUHZEMK-UHFFFAOYSA-N
MW331.24 g/mol
LogP4.51
Rot. Bonds3

About methyl 4-[2,3-difluoro-4-(trifluoromethyl)anilino]benzoate

methyl 4-[2,3-difluoro-4-(trifluoromethyl)anilino]benzoate (PubChem CID 155712969) has the molecular formula C15H10F5NO2 and a molecular weight of 331.24 g/mol. Its IUPAC name is methyl 4-[2,3-difluoro-4-(trifluoromethyl)anilino]benzoate.

Molecular Properties

Compound Namemethyl 4-[2,3-difluoro-4-(trifluoromethyl)anilino]benzoate
PubChem CID155712969
Molecular FormulaC15H10F5NO2
Molecular Weight331.24 g/mol
Exact Mass331.06
IUPAC Namemethyl 4-[2,3-difluoro-4-(trifluoromethyl)anilino]benzoate
SMILESCOC(=O)c1ccc(Nc2ccc(C(F)(F)F)c(F)c2F)cc1
InChIInChI=1S/C15H10F5NO2/c1-23-14(22)8-2-4-9(5-3-8)21-11-7-6-10(15(18,19)20)12(16)13(11)17/h2-7,21H,1H3
InChIKeyQDUZRISJUHZEMK-UHFFFAOYSA-N
XLogP4.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl N-[4-(2,3,4-trifluoroanilino)phenyl]carbamate
CID 112990169
methyl 4-[[6-(aminomethyl)-3-pyridinyl]amino]-3-(trifluoromethyl)benzoate
CID 67543512
CID 145169423
CID 145169423
methyl 3-(1H-pyrrol-2-yl)-4-[4-(trifluoromethyl)anilino]benzoate
CID 138713524
methyl 4-(2-aminoanilino)benzoate
CID 68667054
methyl 4-(3-methoxy-2-methylanilino)benzoate
CID 69185509
methane;methyl 4-anilinobenzoate
CID 160948347
methyl 4-[2-(aminomethyl)-3-fluoroanilino]benzoate
CID 95476605
methyl 4-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]benzoate
CID 109010186
methyl 3-prop-1-en-2-yl-4-(trifluoromethyl)benzoate
CID 58020795
methyl 4-(3-fluoroanilino)benzoate
CID 67974249
CID 170307924
CID 170307924

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,3-difluoro-4-(trifluoromethyl)anilino]benzoate?
The IUPAC name of methyl 4-[2,3-difluoro-4-(trifluoromethyl)anilino]benzoate (CID 155712969) is methyl 4-[2,3-difluoro-4-(trifluoromethyl)anilino]benzoate.
What is the SMILES notation for methyl 4-[2,3-difluoro-4-(trifluoromethyl)anilino]benzoate?
The canonical SMILES for methyl 4-[2,3-difluoro-4-(trifluoromethyl)anilino]benzoate is COC(=O)c1ccc(Nc2ccc(C(F)(F)F)c(F)c2F)cc1.
What is the InChIKey of methyl 4-[2,3-difluoro-4-(trifluoromethyl)anilino]benzoate?
The InChIKey is QDUZRISJUHZEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F5NO2/c1-23-14(22)8-2-4-9(5-3-8)21-11-7-6-10(15(18,19)20)12(16)13(11)17/h2-7,21H,1H3.
What are the key properties of methyl 4-[2,3-difluoro-4-(trifluoromethyl)anilino]benzoate?
methyl 4-[2,3-difluoro-4-(trifluoromethyl)anilino]benzoate has a molecular weight of 331.24 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,3-difluoro-4-(trifluoromethyl)anilino]benzoate is sourced from PubChem (CID 155712969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).