methyl 2-[(4-fluoro-3-methylanilino)methyl]benzoate

C16H16FNO2 — CID 62810538

IUPACmethyl 2-[(4-fluoro-3-methylanilino)methyl]benzoate
SMILESCOC(=O)c1ccccc1CNc1ccc(F)c(C)c1
InChIInChI=1S/C16H16FNO2/c1-11-9-13(7-8-15(11)17)18-10-12-5-3-4-6-14(12)16(19)20-2/h3-9,18H,10H2,1-2H3
InChIKeyBKHSELCWAZMZGD-UHFFFAOYSA-N
MW273.31 g/mol
LogP3.53
Rot. Bonds4

About methyl 2-[(4-fluoro-3-methylanilino)methyl]benzoate

methyl 2-[(4-fluoro-3-methylanilino)methyl]benzoate (PubChem CID 62810538) has the molecular formula C16H16FNO2 and a molecular weight of 273.31 g/mol. Its IUPAC name is methyl 2-[(4-fluoro-3-methylanilino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-fluoro-3-methylanilino)methyl]benzoate
PubChem CID62810538
Molecular FormulaC16H16FNO2
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC Namemethyl 2-[(4-fluoro-3-methylanilino)methyl]benzoate
SMILESCOC(=O)c1ccccc1CNc1ccc(F)c(C)c1
InChIInChI=1S/C16H16FNO2/c1-11-9-13(7-8-15(11)17)18-10-12-5-3-4-6-14(12)16(19)20-2/h3-9,18H,10H2,1-2H3
InChIKeyBKHSELCWAZMZGD-UHFFFAOYSA-N
XLogP3.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-fluoro-5-[(2-hydroxyphenyl)methylamino]benzoate
CID 43715405
2-[2-[(4-fluoro-3-methylanilino)methyl]phenyl]acetic acid
CID 115461942
methyl 2-[(2-fluoro-5-methylanilino)methyl]benzoate
CID 43772733
methyl 5-[(2,3-difluorophenyl)methylamino]-2-fluorobenzoate
CID 63667213
methyl 5-[(2,5-dimethylphenyl)methylamino]-2-fluorobenzoate
CID 60732379
methyl 2-[(2,3-dihydro-1H-inden-5-ylamino)methyl]benzoate
CID 43760885
methyl 2-[(4-chloro-3-methoxyanilino)methyl]benzoate
CID 107272147
methyl 2-[(4-bromo-3-methoxyanilino)methyl]benzoate
CID 82859884
4-fluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]-3-methylaniline
CID 104791781
methyl 2-[(4-cyanoanilino)methyl]benzoate
CID 43763733
methyl 5-[(4-fluoro-3-methylanilino)methyl]furan-2-carboxylate
CID 62810209
methyl 2-[(3-cyanoanilino)methyl]benzoate
CID 43762462

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-fluoro-3-methylanilino)methyl]benzoate?
The IUPAC name of methyl 2-[(4-fluoro-3-methylanilino)methyl]benzoate (CID 62810538) is methyl 2-[(4-fluoro-3-methylanilino)methyl]benzoate.
What is the SMILES notation for methyl 2-[(4-fluoro-3-methylanilino)methyl]benzoate?
The canonical SMILES for methyl 2-[(4-fluoro-3-methylanilino)methyl]benzoate is COC(=O)c1ccccc1CNc1ccc(F)c(C)c1.
What is the InChIKey of methyl 2-[(4-fluoro-3-methylanilino)methyl]benzoate?
The InChIKey is BKHSELCWAZMZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2/c1-11-9-13(7-8-15(11)17)18-10-12-5-3-4-6-14(12)16(19)20-2/h3-9,18H,10H2,1-2H3.
What are the key properties of methyl 2-[(4-fluoro-3-methylanilino)methyl]benzoate?
methyl 2-[(4-fluoro-3-methylanilino)methyl]benzoate has a molecular weight of 273.31 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-fluoro-3-methylanilino)methyl]benzoate is sourced from PubChem (CID 62810538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).