methyl 3-[(2,6-difluorophenyl)methylamino]-4-methylbenzoate

C16H15F2NO2 — CID 43680485

IUPACmethyl 3-[(2,6-difluorophenyl)methylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NCc2c(F)cccc2F)c1
InChIInChI=1S/C16H15F2NO2/c1-10-6-7-11(16(20)21-2)8-15(10)19-9-12-13(17)4-3-5-14(12)18/h3-8,19H,9H2,1-2H3
InChIKeyWPGBQHWAOWOZKP-UHFFFAOYSA-N
MW291.30 g/mol
LogP3.67
Rot. Bonds4

About methyl 3-[(2,6-difluorophenyl)methylamino]-4-methylbenzoate

methyl 3-[(2,6-difluorophenyl)methylamino]-4-methylbenzoate (PubChem CID 43680485) has the molecular formula C16H15F2NO2 and a molecular weight of 291.30 g/mol. Its IUPAC name is methyl 3-[(2,6-difluorophenyl)methylamino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(2,6-difluorophenyl)methylamino]-4-methylbenzoate
PubChem CID43680485
Molecular FormulaC16H15F2NO2
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Namemethyl 3-[(2,6-difluorophenyl)methylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NCc2c(F)cccc2F)c1
InChIInChI=1S/C16H15F2NO2/c1-10-6-7-11(16(20)21-2)8-15(10)19-9-12-13(17)4-3-5-14(12)18/h3-8,19H,9H2,1-2H3
InChIKeyWPGBQHWAOWOZKP-UHFFFAOYSA-N
XLogP3.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-4-methylbenzoate
CID 63644860
methyl 3-[(4-bromo-3-fluorophenyl)methylamino]-4-methylbenzoate
CID 81431750
methyl 3-[(3,5-dimethylphenyl)methylamino]-4-methylbenzoate
CID 60690722
3-[(2-chloro-6-fluorophenyl)methylamino]-N,4-dimethylbenzamide
CID 43432293
methyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-4-methylbenzoate
CID 36587966
methyl 3-[(2,6-difluorophenyl)sulfonylamino]-4-methylbenzoate
CID 2648322
methyl 3-[(3-chloro-5-fluorophenyl)methylamino]-4-methylbenzoate
CID 114452355
methyl 4-fluoro-3-[(2-hydroxy-3-methylphenyl)methylamino]benzoate
CID 115951164
methyl 3-[(2,5-dimethylphenyl)methylamino]-4-fluorobenzoate
CID 60728602
methyl 3-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-4-methylbenzoate
CID 9104465
methyl 4-methyl-3-[(3-methylthiophen-2-yl)methylamino]benzoate
CID 43680502
methyl 3-[(3-chloro-4-methylphenyl)methylamino]-4-methylbenzoate
CID 106816300

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,6-difluorophenyl)methylamino]-4-methylbenzoate?
The IUPAC name of methyl 3-[(2,6-difluorophenyl)methylamino]-4-methylbenzoate (CID 43680485) is methyl 3-[(2,6-difluorophenyl)methylamino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[(2,6-difluorophenyl)methylamino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[(2,6-difluorophenyl)methylamino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NCc2c(F)cccc2F)c1.
What is the InChIKey of methyl 3-[(2,6-difluorophenyl)methylamino]-4-methylbenzoate?
The InChIKey is WPGBQHWAOWOZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO2/c1-10-6-7-11(16(20)21-2)8-15(10)19-9-12-13(17)4-3-5-14(12)18/h3-8,19H,9H2,1-2H3.
What are the key properties of methyl 3-[(2,6-difluorophenyl)methylamino]-4-methylbenzoate?
methyl 3-[(2,6-difluorophenyl)methylamino]-4-methylbenzoate has a molecular weight of 291.30 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,6-difluorophenyl)methylamino]-4-methylbenzoate is sourced from PubChem (CID 43680485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).