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

C16H16FNO2 — CID 82969804

IUPACmethyl 2-[(3-fluoro-N-methylanilino)methyl]benzoate
SMILESCOC(=O)c1ccccc1CN(C)c1cccc(F)c1
InChIInChI=1S/C16H16FNO2/c1-18(14-8-5-7-13(17)10-14)11-12-6-3-4-9-15(12)16(19)20-2/h3-10H,11H2,1-2H3
InChIKeyWUDGFHIVJMEXPT-UHFFFAOYSA-N
MW273.31 g/mol
LogP3.25
Rot. Bonds4

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

methyl 2-[(3-fluoro-N-methylanilino)methyl]benzoate (PubChem CID 82969804) has the molecular formula C16H16FNO2 and a molecular weight of 273.31 g/mol. Its IUPAC name is methyl 2-[(3-fluoro-N-methylanilino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3-fluoro-N-methylanilino)methyl]benzoate
PubChem CID82969804
Molecular FormulaC16H16FNO2
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC Namemethyl 2-[(3-fluoro-N-methylanilino)methyl]benzoate
SMILESCOC(=O)c1ccccc1CN(C)c1cccc(F)c1
InChIInChI=1S/C16H16FNO2/c1-18(14-8-5-7-13(17)10-14)11-12-6-3-4-9-15(12)16(19)20-2/h3-10H,11H2,1-2H3
InChIKeyWUDGFHIVJMEXPT-UHFFFAOYSA-N
XLogP3.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-fluoro-N-[(2-methoxycarbonylphenyl)methyl]anilino]propanoic acid
CID 43831189
methyl 2-[(3-fluorophenyl)sulfonylmethyl]benzoate
CID 82957935
2-fluoro-6-[(3-fluoro-N-methylanilino)methyl]phenol
CID 112616216
2-fluoro-3-[(N-methylanilino)methyl]benzoic acid
CID 107119323
3-fluoro-N-methyl-N-[[2-[(propan-2-ylamino)methyl]phenyl]methyl]aniline
CID 62461622
4-fluoro-3-[(3-fluoro-N-methylanilino)methyl]benzohydrazide
CID 107458548
5-[(3-fluoro-N-methylanilino)methyl]thiophene-2-carboxylic acid
CID 55183444
2-[(N,3-dimethylanilino)methyl]benzohydrazide
CID 63585084
5-fluoro-2-[(3-fluoro-N-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 76994464
methyl 2-[(2,6-difluorophenyl)methyl-methylamino]benzoate
CID 114933153
methyl 2-[(2,5-dimethylphenyl)methyl-methylamino]benzoate
CID 63469902
5-[(3-fluoro-N-methylanilino)methyl]thiophene-2-carbohydrazide
CID 63583474

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-fluoro-N-methylanilino)methyl]benzoate?
The IUPAC name of methyl 2-[(3-fluoro-N-methylanilino)methyl]benzoate (CID 82969804) is methyl 2-[(3-fluoro-N-methylanilino)methyl]benzoate.
What is the SMILES notation for methyl 2-[(3-fluoro-N-methylanilino)methyl]benzoate?
The canonical SMILES for methyl 2-[(3-fluoro-N-methylanilino)methyl]benzoate is COC(=O)c1ccccc1CN(C)c1cccc(F)c1.
What is the InChIKey of methyl 2-[(3-fluoro-N-methylanilino)methyl]benzoate?
The InChIKey is WUDGFHIVJMEXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2/c1-18(14-8-5-7-13(17)10-14)11-12-6-3-4-9-15(12)16(19)20-2/h3-10H,11H2,1-2H3.
What are the key properties of methyl 2-[(3-fluoro-N-methylanilino)methyl]benzoate?
methyl 2-[(3-fluoro-N-methylanilino)methyl]benzoate has a molecular weight of 273.31 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-fluoro-N-methylanilino)methyl]benzoate is sourced from PubChem (CID 82969804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).