methyl 4-chloro-5-cyano-2-(4-fluoro-2-methylanilino)benzoate

C16H12ClFN2O2 — CID 155452530

IUPACmethyl 4-chloro-5-cyano-2-(4-fluoro-2-methylanilino)benzoate
SMILESCOC(=O)c1cc(C#N)c(Cl)cc1Nc1ccc(F)cc1C
InChIInChI=1S/C16H12ClFN2O2/c1-9-5-11(18)3-4-14(9)20-15-7-13(17)10(8-19)6-12(15)16(21)22-2/h3-7,20H,1-2H3
InChIKeyIZLWZRGSGUBHTE-UHFFFAOYSA-N
MW318.74 g/mol
LogP4.19
Rot. Bonds3

About methyl 4-chloro-5-cyano-2-(4-fluoro-2-methylanilino)benzoate

methyl 4-chloro-5-cyano-2-(4-fluoro-2-methylanilino)benzoate (PubChem CID 155452530) has the molecular formula C16H12ClFN2O2 and a molecular weight of 318.74 g/mol. Its IUPAC name is methyl 4-chloro-5-cyano-2-(4-fluoro-2-methylanilino)benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-5-cyano-2-(4-fluoro-2-methylanilino)benzoate
PubChem CID155452530
Molecular FormulaC16H12ClFN2O2
Molecular Weight318.74 g/mol
Exact Mass318.06
IUPAC Namemethyl 4-chloro-5-cyano-2-(4-fluoro-2-methylanilino)benzoate
SMILESCOC(=O)c1cc(C#N)c(Cl)cc1Nc1ccc(F)cc1C
InChIInChI=1S/C16H12ClFN2O2/c1-9-5-11(18)3-4-14(9)20-15-7-13(17)10(8-19)6-12(15)16(21)22-2/h3-7,20H,1-2H3
InChIKeyIZLWZRGSGUBHTE-UHFFFAOYSA-N
XLogP4.19
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.74
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-amino-2-(4-fluoro-2-methylanilino)benzoate
CID 61306561
methyl 2,5-dichloro-4-cyanobenzoate
CID 131028079
4-(2-cyano-4-fluoroanilino)-3-methylbenzoic acid
CID 82015745
5-chloro-4-(difluoromethyl)-2-(4-fluoro-2-methylanilino)benzoic acid
CID 155452781
methyl 4-chloro-5-cyano-2-(hydroxymethyl)benzoate
CID 131393938
dimethyl 2,5-bis(4-fluoroanilino)benzene-1,4-dicarboxylate
CID 21058668
4-(difluoromethoxy)-2-(4-fluoro-2-methylanilino)benzonitrile
CID 155452838
ethyl 2-(4-fluoro-2-methylanilino)-5-methylbenzoate
CID 155452836
methyl 5-chloro-4-cyano-2-ethylbenzoate
CID 134613450
6-chloro-4-(4-fluoro-2-methylanilino)pyridine-3-carboxylic acid
CID 164529757
methyl 4-chloro-2-(2-cyano-4-fluoroanilino)-1,3-thiazole-5-carboxylate
CID 82015757
ethyl 2-(4-fluoro-2-methylanilino)-4-methoxybenzoate
CID 155452288

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-5-cyano-2-(4-fluoro-2-methylanilino)benzoate?
The IUPAC name of methyl 4-chloro-5-cyano-2-(4-fluoro-2-methylanilino)benzoate (CID 155452530) is methyl 4-chloro-5-cyano-2-(4-fluoro-2-methylanilino)benzoate.
What is the SMILES notation for methyl 4-chloro-5-cyano-2-(4-fluoro-2-methylanilino)benzoate?
The canonical SMILES for methyl 4-chloro-5-cyano-2-(4-fluoro-2-methylanilino)benzoate is COC(=O)c1cc(C#N)c(Cl)cc1Nc1ccc(F)cc1C.
What is the InChIKey of methyl 4-chloro-5-cyano-2-(4-fluoro-2-methylanilino)benzoate?
The InChIKey is IZLWZRGSGUBHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2O2/c1-9-5-11(18)3-4-14(9)20-15-7-13(17)10(8-19)6-12(15)16(21)22-2/h3-7,20H,1-2H3.
What are the key properties of methyl 4-chloro-5-cyano-2-(4-fluoro-2-methylanilino)benzoate?
methyl 4-chloro-5-cyano-2-(4-fluoro-2-methylanilino)benzoate has a molecular weight of 318.74 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-5-cyano-2-(4-fluoro-2-methylanilino)benzoate is sourced from PubChem (CID 155452530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).