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

C15H12ClF2NO2 — CID 63668566

IUPACmethyl 5-chloro-2-[(2,3-difluorophenyl)methylamino]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1NCc1cccc(F)c1F
InChIInChI=1S/C15H12ClF2NO2/c1-21-15(20)11-7-10(16)5-6-13(11)19-8-9-3-2-4-12(17)14(9)18/h2-7,19H,8H2,1H3
InChIKeyZSFMPCBKJJNDDA-UHFFFAOYSA-N
MW311.72 g/mol
LogP4.02
Rot. Bonds4

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

methyl 5-chloro-2-[(2,3-difluorophenyl)methylamino]benzoate (PubChem CID 63668566) has the molecular formula C15H12ClF2NO2 and a molecular weight of 311.72 g/mol. Its IUPAC name is methyl 5-chloro-2-[(2,3-difluorophenyl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-[(2,3-difluorophenyl)methylamino]benzoate
PubChem CID63668566
Molecular FormulaC15H12ClF2NO2
Molecular Weight311.72 g/mol
Exact Mass311.05
IUPAC Namemethyl 5-chloro-2-[(2,3-difluorophenyl)methylamino]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1NCc1cccc(F)c1F
InChIInChI=1S/C15H12ClF2NO2/c1-21-15(20)11-7-10(16)5-6-13(11)19-8-9-3-2-4-12(17)14(9)18/h2-7,19H,8H2,1H3
InChIKeyZSFMPCBKJJNDDA-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 2-[(5-bromo-2-fluorophenyl)methylamino]-5-chlorobenzoate
CID 43678754
methyl 5-[(2,3-difluorophenyl)methylamino]-2-fluorobenzoate
CID 63667213
methyl 2-[(5-chloro-2-fluorophenyl)methylamino]benzoate
CID 114841534
methyl 2-[(2,3-dichlorophenyl)methylamino]-5-fluorobenzoate
CID 43735444
methyl 4-chloro-2-[(5-chloro-2-fluorophenyl)methylamino]benzoate
CID 114841641
methyl 2-[(2-chloro-6-fluorophenyl)methylamino]-5-fluorobenzoate
CID 43735543
methyl 2-[(2,4-dichlorophenyl)methylamino]-5-methylbenzoate
CID 43679189
methyl 5-chloro-2-[(1-methylpyrrol-3-yl)methylamino]benzoate
CID 66397669
4-chloro-N-[(2,3-difluorophenyl)methyl]-2-nitroaniline
CID 63667211
4-chloro-2-fluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline
CID 104791665
methyl 4-chloro-2-[[2-(2-fluorophenyl)acetyl]amino]benzoate
CID 2090617
methyl 5-chloro-2-(2,2-dimethoxyethylamino)benzoate
CID 63685157

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-[(2,3-difluorophenyl)methylamino]benzoate?
The IUPAC name of methyl 5-chloro-2-[(2,3-difluorophenyl)methylamino]benzoate (CID 63668566) is methyl 5-chloro-2-[(2,3-difluorophenyl)methylamino]benzoate.
What is the SMILES notation for methyl 5-chloro-2-[(2,3-difluorophenyl)methylamino]benzoate?
The canonical SMILES for methyl 5-chloro-2-[(2,3-difluorophenyl)methylamino]benzoate is COC(=O)c1cc(Cl)ccc1NCc1cccc(F)c1F.
What is the InChIKey of methyl 5-chloro-2-[(2,3-difluorophenyl)methylamino]benzoate?
The InChIKey is ZSFMPCBKJJNDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF2NO2/c1-21-15(20)11-7-10(16)5-6-13(11)19-8-9-3-2-4-12(17)14(9)18/h2-7,19H,8H2,1H3.
What are the key properties of methyl 5-chloro-2-[(2,3-difluorophenyl)methylamino]benzoate?
methyl 5-chloro-2-[(2,3-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 5-chloro-2-[(2,3-difluorophenyl)methylamino]benzoate is sourced from PubChem (CID 63668566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).