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

C15H13F2NO2 — CID 43312807

IUPACmethyl 4-[(2,5-difluorophenyl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2cc(F)ccc2F)cc1
InChIInChI=1S/C15H13F2NO2/c1-20-15(19)10-2-5-13(6-3-10)18-9-11-8-12(16)4-7-14(11)17/h2-8,18H,9H2,1H3
InChIKeyYZKGHSGUOADTBW-UHFFFAOYSA-N
MW277.27 g/mol
LogP3.36
Rot. Bonds4

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

methyl 4-[(2,5-difluorophenyl)methylamino]benzoate (PubChem CID 43312807) has the molecular formula C15H13F2NO2 and a molecular weight of 277.27 g/mol. Its IUPAC name is methyl 4-[(2,5-difluorophenyl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2,5-difluorophenyl)methylamino]benzoate
PubChem CID43312807
Molecular FormulaC15H13F2NO2
Molecular Weight277.27 g/mol
Exact Mass277.09
IUPAC Namemethyl 4-[(2,5-difluorophenyl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2cc(F)ccc2F)cc1
InChIInChI=1S/C15H13F2NO2/c1-20-15(19)10-2-5-13(6-3-10)18-9-11-8-12(16)4-7-14(11)17/h2-8,18H,9H2,1H3
InChIKeyYZKGHSGUOADTBW-UHFFFAOYSA-N
XLogP3.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(2,4,5-trifluorophenyl)methylamino]benzoate
CID 103952845
methyl 4-chloro-3-[(2,5-difluorophenyl)methylamino]benzoate
CID 43714708
methyl 4-fluoro-3-[(4-nitroanilino)methyl]benzoate
CID 133449743
methyl 3-bromo-4-[(4-fluoroanilino)methyl]benzoate
CID 102766440
4-[(2,5-difluorophenyl)methylamino]-N-(1-hydroxypropan-2-yl)benzamide
CID 111970105
4-[(5-fluoro-2-methoxyphenyl)methylamino]-N-hydroxybenzamide
CID 134492118
methyl 3-bromo-4-[(3-bromo-4-fluoroanilino)methyl]benzoate
CID 102766844
N-[(2,5-difluorophenyl)methyl]-4-propan-2-ylaniline
CID 43312594
N-[(2,5-difluorophenyl)methyl]-6-methoxypyridin-3-amine
CID 43312508
methyl 4-[(2,4-difluorophenyl)methyl]benzoate
CID 101156425
4-[(2-fluoro-5-methylphenyl)methylamino]benzamide
CID 103830288
methyl 4-[(2-hydroxy-5-methylphenyl)methylamino]benzoate
CID 63326548

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,5-difluorophenyl)methylamino]benzoate?
The IUPAC name of methyl 4-[(2,5-difluorophenyl)methylamino]benzoate (CID 43312807) is methyl 4-[(2,5-difluorophenyl)methylamino]benzoate.
What is the SMILES notation for methyl 4-[(2,5-difluorophenyl)methylamino]benzoate?
The canonical SMILES for methyl 4-[(2,5-difluorophenyl)methylamino]benzoate is COC(=O)c1ccc(NCc2cc(F)ccc2F)cc1.
What is the InChIKey of methyl 4-[(2,5-difluorophenyl)methylamino]benzoate?
The InChIKey is YZKGHSGUOADTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO2/c1-20-15(19)10-2-5-13(6-3-10)18-9-11-8-12(16)4-7-14(11)17/h2-8,18H,9H2,1H3.
What are the key properties of methyl 4-[(2,5-difluorophenyl)methylamino]benzoate?
methyl 4-[(2,5-difluorophenyl)methylamino]benzoate has a molecular weight of 277.27 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,5-difluorophenyl)methylamino]benzoate is sourced from PubChem (CID 43312807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).