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

C15H12F3NO2 — CID 63667213

IUPACmethyl 5-[(2,3-difluorophenyl)methylamino]-2-fluorobenzoate
SMILESCOC(=O)c1cc(NCc2cccc(F)c2F)ccc1F
InChIInChI=1S/C15H12F3NO2/c1-21-15(20)11-7-10(5-6-12(11)16)19-8-9-3-2-4-13(17)14(9)18/h2-7,19H,8H2,1H3
InChIKeyOYDNABPFLCNRAO-UHFFFAOYSA-N
MW295.26 g/mol
LogP3.50
Rot. Bonds4

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

methyl 5-[(2,3-difluorophenyl)methylamino]-2-fluorobenzoate (PubChem CID 63667213) has the molecular formula C15H12F3NO2 and a molecular weight of 295.26 g/mol. Its IUPAC name is methyl 5-[(2,3-difluorophenyl)methylamino]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[(2,3-difluorophenyl)methylamino]-2-fluorobenzoate
PubChem CID63667213
Molecular FormulaC15H12F3NO2
Molecular Weight295.26 g/mol
Exact Mass295.08
IUPAC Namemethyl 5-[(2,3-difluorophenyl)methylamino]-2-fluorobenzoate
SMILESCOC(=O)c1cc(NCc2cccc(F)c2F)ccc1F
InChIInChI=1S/C15H12F3NO2/c1-21-15(20)11-7-10(5-6-12(11)16)19-8-9-3-2-4-13(17)14(9)18/h2-7,19H,8H2,1H3
InChIKeyOYDNABPFLCNRAO-UHFFFAOYSA-N
XLogP3.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-fluoro-5-[(2-hydroxyphenyl)methylamino]benzoate
CID 43715405
methyl 5-chloro-2-[(2,3-difluorophenyl)methylamino]benzoate
CID 63668566
methyl 5-[(2,4-dichlorophenyl)methylamino]-2-fluorobenzoate
CID 43715392
methyl 2-[(4-fluoro-3-methylanilino)methyl]benzoate
CID 62810538
methyl 5-[(2,5-dimethylphenyl)methylamino]-2-fluorobenzoate
CID 60732379
N-[5-[(2,3-difluorophenyl)methylamino]-2-fluorophenyl]acetamide
CID 63667393
methyl 5-[(5-bromo-2-hydroxyphenyl)methylamino]-2-fluorobenzoate
CID 107737733
methyl 2-fluoro-5-(furan-2-ylmethylamino)benzoate
CID 43715391
N-[3-[(2,3-difluorophenyl)methylamino]phenyl]acetamide
CID 43425139
methyl 5-[(6-bromo-2-pyridinyl)methylamino]-2-fluorobenzoate
CID 115937972
methyl 5-(2-ethylbutylamino)-2-fluorobenzoate
CID 43715399
methyl 5-[(3-aminothiophen-2-yl)methylamino]-2-fluorobenzoate
CID 66386748

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2,3-difluorophenyl)methylamino]-2-fluorobenzoate?
The IUPAC name of methyl 5-[(2,3-difluorophenyl)methylamino]-2-fluorobenzoate (CID 63667213) is methyl 5-[(2,3-difluorophenyl)methylamino]-2-fluorobenzoate.
What is the SMILES notation for methyl 5-[(2,3-difluorophenyl)methylamino]-2-fluorobenzoate?
The canonical SMILES for methyl 5-[(2,3-difluorophenyl)methylamino]-2-fluorobenzoate is COC(=O)c1cc(NCc2cccc(F)c2F)ccc1F.
What is the InChIKey of methyl 5-[(2,3-difluorophenyl)methylamino]-2-fluorobenzoate?
The InChIKey is OYDNABPFLCNRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO2/c1-21-15(20)11-7-10(5-6-12(11)16)19-8-9-3-2-4-13(17)14(9)18/h2-7,19H,8H2,1H3.
What are the key properties of methyl 5-[(2,3-difluorophenyl)methylamino]-2-fluorobenzoate?
methyl 5-[(2,3-difluorophenyl)methylamino]-2-fluorobenzoate has a molecular weight of 295.26 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2,3-difluorophenyl)methylamino]-2-fluorobenzoate is sourced from PubChem (CID 63667213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).