methyl 2-(4-methoxy-2-methylanilino)-5-(trifluoromethyl)benzoate

C17H16F3NO3 — CID 155452822

IUPACmethyl 2-(4-methoxy-2-methylanilino)-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)ccc1Nc1ccc(OC)cc1C
InChIInChI=1S/C17H16F3NO3/c1-10-8-12(23-2)5-7-14(10)21-15-6-4-11(17(18,19)20)9-13(15)16(22)24-3/h4-9,21H,1-3H3
InChIKeyBAVMHZSZVYIPTM-UHFFFAOYSA-N
MW339.31 g/mol
LogP4.55
Rot. Bonds4

About methyl 2-(4-methoxy-2-methylanilino)-5-(trifluoromethyl)benzoate

methyl 2-(4-methoxy-2-methylanilino)-5-(trifluoromethyl)benzoate (PubChem CID 155452822) has the molecular formula C17H16F3NO3 and a molecular weight of 339.31 g/mol. Its IUPAC name is methyl 2-(4-methoxy-2-methylanilino)-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(4-methoxy-2-methylanilino)-5-(trifluoromethyl)benzoate
PubChem CID155452822
Molecular FormulaC17H16F3NO3
Molecular Weight339.31 g/mol
Exact Mass339.11
IUPAC Namemethyl 2-(4-methoxy-2-methylanilino)-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)ccc1Nc1ccc(OC)cc1C
InChIInChI=1S/C17H16F3NO3/c1-10-8-12(23-2)5-7-14(10)21-15-6-4-11(17(18,19)20)9-13(15)16(22)24-3/h4-9,21H,1-3H3
InChIKeyBAVMHZSZVYIPTM-UHFFFAOYSA-N
XLogP4.55
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2-(2-aminoethyl)-4-fluoroanilino]-5-(trifluoromethyl)benzoate;hydrochloride
CID 170438032
methyl 2-methoxy-4-(trifluoromethyl)benzoate
CID 24728010
5-methoxy-2-[2-methyl-4-[N-methyl-4-(trifluoromethoxy)anilino]anilino]benzoic acid
CID 155134478
methyl 5-amino-2-(4-fluoro-2-methylanilino)benzoate
CID 61306561
methyl 4-chloro-2-fluoro-5-[[2-methyl-4-(trifluoromethyl)phenyl]carbamoyl]benzoate
CID 171463797
methyl 2-[[1-(hydroxymethyl)cyclopropyl]amino]-5-(trifluoromethyl)benzoate
CID 166085936
N-(2-chloro-6-methoxy-3-pyridinyl)-2-(4-fluoro-2-methylanilino)-5-(trifluoromethyl)benzamide
CID 155452663
4-tert-butyl-N-(4-methoxy-2-methylphenyl)benzamide
CID 847793
methyl 5-amino-2-(4-methoxyanilino)benzoate
CID 21438625
methyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134648235
1-(4-methoxy-2-methylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
CID 3862295
ethyl 2-(4-fluoro-2-methylanilino)-4-methoxybenzoate
CID 155452288

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methoxy-2-methylanilino)-5-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-(4-methoxy-2-methylanilino)-5-(trifluoromethyl)benzoate (CID 155452822) is methyl 2-(4-methoxy-2-methylanilino)-5-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-(4-methoxy-2-methylanilino)-5-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-(4-methoxy-2-methylanilino)-5-(trifluoromethyl)benzoate is COC(=O)c1cc(C(F)(F)F)ccc1Nc1ccc(OC)cc1C.
What is the InChIKey of methyl 2-(4-methoxy-2-methylanilino)-5-(trifluoromethyl)benzoate?
The InChIKey is BAVMHZSZVYIPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO3/c1-10-8-12(23-2)5-7-14(10)21-15-6-4-11(17(18,19)20)9-13(15)16(22)24-3/h4-9,21H,1-3H3.
What are the key properties of methyl 2-(4-methoxy-2-methylanilino)-5-(trifluoromethyl)benzoate?
methyl 2-(4-methoxy-2-methylanilino)-5-(trifluoromethyl)benzoate has a molecular weight of 339.31 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methoxy-2-methylanilino)-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 155452822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).