methyl 3-[(4-fluoroanilino)methyl]benzoate

C15H14FNO2 — CID 86720703

IUPACmethyl 3-[(4-fluoroanilino)methyl]benzoate
SMILESCOC(=O)c1cccc(CNc2ccc(F)cc2)c1
InChIInChI=1S/C15H14FNO2/c1-19-15(18)12-4-2-3-11(9-12)10-17-14-7-5-13(16)6-8-14/h2-9,17H,10H2,1H3
InChIKeyDASHTLCJCLDJIP-UHFFFAOYSA-N
MW259.28 g/mol
LogP3.22
Rot. Bonds4

About methyl 3-[(4-fluoroanilino)methyl]benzoate

methyl 3-[(4-fluoroanilino)methyl]benzoate (PubChem CID 86720703) has the molecular formula C15H14FNO2 and a molecular weight of 259.28 g/mol. Its IUPAC name is methyl 3-[(4-fluoroanilino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(4-fluoroanilino)methyl]benzoate
PubChem CID86720703
Molecular FormulaC15H14FNO2
Molecular Weight259.28 g/mol
Exact Mass259.10
IUPAC Namemethyl 3-[(4-fluoroanilino)methyl]benzoate
SMILESCOC(=O)c1cccc(CNc2ccc(F)cc2)c1
InChIInChI=1S/C15H14FNO2/c1-19-15(18)12-4-2-3-11(9-12)10-17-14-7-5-13(16)6-8-14/h2-9,17H,10H2,1H3
InChIKeyDASHTLCJCLDJIP-UHFFFAOYSA-N
XLogP3.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-bromo-4-[(4-fluoroanilino)methyl]benzoate
CID 102766440
methyl 3-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoate
CID 107685353
3-O-[2-(4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860643
methyl 3-(hydrazinylmethyl)benzoate;hydrochloride
CID 67019529
methyl 3-(acetamidomethyl)benzoate
CID 20717921
methyl 3-[[2-(4-fluorophenyl)acetyl]oxymethyl]benzoate
CID 78760155
methyl 3-[[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]methyl]benzoate
CID 124572671
methyl 3-fluorobenzoate
CID 521184
methyl 3-[[(2-bromoacetyl)amino]methyl]benzoate
CID 58009722
methyl 4-[(2,5-difluorophenyl)methylamino]benzoate
CID 43312807
methyl 3-[[[(1R)-1-(2,4-difluorophenyl)propyl]amino]methyl]benzoate
CID 124570688
3-[(4-fluoro-3-methoxyanilino)methyl]benzamide
CID 114837601

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-fluoroanilino)methyl]benzoate?
The IUPAC name of methyl 3-[(4-fluoroanilino)methyl]benzoate (CID 86720703) is methyl 3-[(4-fluoroanilino)methyl]benzoate.
What is the SMILES notation for methyl 3-[(4-fluoroanilino)methyl]benzoate?
The canonical SMILES for methyl 3-[(4-fluoroanilino)methyl]benzoate is COC(=O)c1cccc(CNc2ccc(F)cc2)c1.
What is the InChIKey of methyl 3-[(4-fluoroanilino)methyl]benzoate?
The InChIKey is DASHTLCJCLDJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO2/c1-19-15(18)12-4-2-3-11(9-12)10-17-14-7-5-13(16)6-8-14/h2-9,17H,10H2,1H3.
What are the key properties of methyl 3-[(4-fluoroanilino)methyl]benzoate?
methyl 3-[(4-fluoroanilino)methyl]benzoate has a molecular weight of 259.28 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-fluoroanilino)methyl]benzoate is sourced from PubChem (CID 86720703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).