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

C15H12F3NO2 — CID 43735155

IUPACmethyl 2-[(3,4-difluorophenyl)methylamino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1NCc1ccc(F)c(F)c1
InChIInChI=1S/C15H12F3NO2/c1-21-15(20)11-4-3-10(16)7-14(11)19-8-9-2-5-12(17)13(18)6-9/h2-7,19H,8H2,1H3
InChIKeyWCQJIGHWTJXLKO-UHFFFAOYSA-N
MW295.26 g/mol
LogP3.50
Rot. Bonds4

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

methyl 2-[(3,4-difluorophenyl)methylamino]-4-fluorobenzoate (PubChem CID 43735155) has the molecular formula C15H12F3NO2 and a molecular weight of 295.26 g/mol. Its IUPAC name is methyl 2-[(3,4-difluorophenyl)methylamino]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[(3,4-difluorophenyl)methylamino]-4-fluorobenzoate
PubChem CID43735155
Molecular FormulaC15H12F3NO2
Molecular Weight295.26 g/mol
Exact Mass295.08
IUPAC Namemethyl 2-[(3,4-difluorophenyl)methylamino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1NCc1ccc(F)c(F)c1
InChIInChI=1S/C15H12F3NO2/c1-21-15(20)11-4-3-10(16)7-14(11)19-8-9-2-5-12(17)13(18)6-9/h2-7,19H,8H2,1H3
InChIKeyWCQJIGHWTJXLKO-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-[(3-bromo-4-chlorophenyl)methylamino]-4-fluorobenzoate
CID 83232628
methyl 4-fluoro-2-(1H-pyrrol-3-ylmethylamino)benzoate
CID 66410051
methyl 5-fluoro-2-[(4-fluorophenyl)methylamino]benzoate
CID 43735453
methyl 2-fluoro-4-[(2-methylanilino)methyl]benzoate
CID 106699598
methyl 4-fluoro-2-[(2-methoxyphenyl)methylamino]benzoate
CID 43735149
methyl 4-fluoro-2-[(5-methylthiophen-2-yl)methylamino]benzoate
CID 43735120
methyl 4-[(2-bromoanilino)methyl]-2-fluorobenzoate
CID 106699571
methyl 4-fluoro-2-[(1-propylpyrazol-4-yl)methylamino]benzoate
CID 103571443
methyl 4-fluoro-2-[(5-nitrothiophen-3-yl)methylamino]benzoate
CID 60811028
methyl 2-[(5-bromofuran-2-yl)methylamino]-4-fluorobenzoate
CID 43735182
methyl 4-chloro-2-[(5-chloro-2-fluorophenyl)methylamino]benzoate
CID 114841641
methyl 4-fluoro-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoate
CID 54868582

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,4-difluorophenyl)methylamino]-4-fluorobenzoate?
The IUPAC name of methyl 2-[(3,4-difluorophenyl)methylamino]-4-fluorobenzoate (CID 43735155) is methyl 2-[(3,4-difluorophenyl)methylamino]-4-fluorobenzoate.
What is the SMILES notation for methyl 2-[(3,4-difluorophenyl)methylamino]-4-fluorobenzoate?
The canonical SMILES for methyl 2-[(3,4-difluorophenyl)methylamino]-4-fluorobenzoate is COC(=O)c1ccc(F)cc1NCc1ccc(F)c(F)c1.
What is the InChIKey of methyl 2-[(3,4-difluorophenyl)methylamino]-4-fluorobenzoate?
The InChIKey is WCQJIGHWTJXLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO2/c1-21-15(20)11-4-3-10(16)7-14(11)19-8-9-2-5-12(17)13(18)6-9/h2-7,19H,8H2,1H3.
What are the key properties of methyl 2-[(3,4-difluorophenyl)methylamino]-4-fluorobenzoate?
methyl 2-[(3,4-difluorophenyl)methylamino]-4-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 2-[(3,4-difluorophenyl)methylamino]-4-fluorobenzoate is sourced from PubChem (CID 43735155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).