methyl 4-chloro-3-[(2,5-difluorophenyl)methylamino]benzoate

C15H12ClF2NO2 — CID 43714708

IUPACmethyl 4-chloro-3-[(2,5-difluorophenyl)methylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NCc2cc(F)ccc2F)c1
InChIInChI=1S/C15H12ClF2NO2/c1-21-15(20)9-2-4-12(16)14(7-9)19-8-10-6-11(17)3-5-13(10)18/h2-7,19H,8H2,1H3
InChIKeyRPMGCWLAYHOJSQ-UHFFFAOYSA-N
MW311.72 g/mol
LogP4.02
Rot. Bonds4

About methyl 4-chloro-3-[(2,5-difluorophenyl)methylamino]benzoate

methyl 4-chloro-3-[(2,5-difluorophenyl)methylamino]benzoate (PubChem CID 43714708) has the molecular formula C15H12ClF2NO2 and a molecular weight of 311.72 g/mol. Its IUPAC name is methyl 4-chloro-3-[(2,5-difluorophenyl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[(2,5-difluorophenyl)methylamino]benzoate
PubChem CID43714708
Molecular FormulaC15H12ClF2NO2
Molecular Weight311.72 g/mol
Exact Mass311.05
IUPAC Namemethyl 4-chloro-3-[(2,5-difluorophenyl)methylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NCc2cc(F)ccc2F)c1
InChIInChI=1S/C15H12ClF2NO2/c1-21-15(20)9-2-4-12(16)14(7-9)19-8-10-6-11(17)3-5-13(10)18/h2-7,19H,8H2,1H3
InChIKeyRPMGCWLAYHOJSQ-UHFFFAOYSA-N
XLogP4.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.72
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-bromo-4-[(2-chloro-5-fluoroanilino)methyl]benzoate
CID 107528340
methyl 4-[(2,5-difluorophenyl)methylamino]benzoate
CID 43312807
methyl 4-chloro-3-[(3-chloro-5-fluorophenyl)methylamino]benzoate
CID 114452449
methyl 3-[(3-bromo-4-fluorophenyl)methylamino]-4-chlorobenzoate
CID 43714769
methyl 4-chloro-3-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoate
CID 107685484
methyl 4-chloro-3-[(2,5-dimethylphenyl)methylamino]benzoate
CID 63441956
methyl 6-[(2-chloro-5-fluoroanilino)methyl]pyridine-3-carboxylate
CID 107528321
methyl 4-chloro-3-[(3,4-dimethylphenyl)methylamino]benzoate
CID 43784636
methyl 3-bromo-4-[(5-bromo-2-chloroanilino)methyl]benzoate
CID 102766655
methyl 4-chloro-2-[(5-chloro-2-fluorophenyl)methylamino]benzoate
CID 114841641
2-chloro-N-[(2,5-difluorophenyl)methyl]-5-(trifluoromethyl)aniline
CID 43312527
methyl 4-chloro-3-[(2-chloropyrimidin-5-yl)methylamino]benzoate
CID 156753170

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[(2,5-difluorophenyl)methylamino]benzoate?
The IUPAC name of methyl 4-chloro-3-[(2,5-difluorophenyl)methylamino]benzoate (CID 43714708) is methyl 4-chloro-3-[(2,5-difluorophenyl)methylamino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[(2,5-difluorophenyl)methylamino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[(2,5-difluorophenyl)methylamino]benzoate is COC(=O)c1ccc(Cl)c(NCc2cc(F)ccc2F)c1.
What is the InChIKey of methyl 4-chloro-3-[(2,5-difluorophenyl)methylamino]benzoate?
The InChIKey is RPMGCWLAYHOJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF2NO2/c1-21-15(20)9-2-4-12(16)14(7-9)19-8-10-6-11(17)3-5-13(10)18/h2-7,19H,8H2,1H3.
What are the key properties of methyl 4-chloro-3-[(2,5-difluorophenyl)methylamino]benzoate?
methyl 4-chloro-3-[(2,5-difluorophenyl)methylamino]benzoate has a molecular weight of 311.72 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[(2,5-difluorophenyl)methylamino]benzoate is sourced from PubChem (CID 43714708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).