3-[(3-cyano-N-methylanilino)methyl]-4-fluorobenzoic acid

C16H13FN2O2 — CID 107452261

IUPAC3-[(3-cyano-N-methylanilino)methyl]-4-fluorobenzoic acid
SMILESCN(Cc1cc(C(=O)O)ccc1F)c1cccc(C#N)c1
InChIInChI=1S/C16H13FN2O2/c1-19(14-4-2-3-11(7-14)9-18)10-13-8-12(16(20)21)5-6-15(13)17/h2-8H,10H2,1H3,(H,20,21)
InChIKeyZACVARVFRCHOHS-UHFFFAOYSA-N
MW284.29 g/mol
LogP3.03
Rot. Bonds4

About 3-[(3-cyano-N-methylanilino)methyl]-4-fluorobenzoic acid

3-[(3-cyano-N-methylanilino)methyl]-4-fluorobenzoic acid (PubChem CID 107452261) has the molecular formula C16H13FN2O2 and a molecular weight of 284.29 g/mol. Its IUPAC name is 3-[(3-cyano-N-methylanilino)methyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(3-cyano-N-methylanilino)methyl]-4-fluorobenzoic acid
PubChem CID107452261
Molecular FormulaC16H13FN2O2
Molecular Weight284.29 g/mol
Exact Mass284.10
IUPAC Name3-[(3-cyano-N-methylanilino)methyl]-4-fluorobenzoic acid
SMILESCN(Cc1cc(C(=O)O)ccc1F)c1cccc(C#N)c1
InChIInChI=1S/C16H13FN2O2/c1-19(14-4-2-3-11(7-14)9-18)10-13-8-12(16(20)21)5-6-15(13)17/h2-8H,10H2,1H3,(H,20,21)
InChIKeyZACVARVFRCHOHS-UHFFFAOYSA-N
XLogP3.03
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-cyano-N-methylanilino)methyl]benzoic acid
CID 62981168
3-[(2-fluorophenyl)methyl-methylamino]benzonitrile
CID 47078108
3-[(3-cyano-N-methylanilino)methyl]furan-2-carboxylic acid
CID 62981339
3-[(3-cyanophenoxy)methyl]-4-fluorobenzoic acid
CID 107451983
3-[(2-fluoro-4-methoxyphenyl)methyl-methylamino]benzonitrile
CID 102876736
3-[(3-cyanophenyl)-methylcarbamoyl]benzoic acid
CID 62981166
3-(3-cyano-N-methylanilino)-2,2-dimethylpropanoic acid
CID 79624294
4-[(3-fluoro-N-methylanilino)methyl]-3-methylbenzoic acid
CID 114485468
5-[(3-cyano-N-methylanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 62981695
4-fluoro-3-[(3-fluoro-N-methylanilino)methyl]benzohydrazide
CID 107458548
3-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]benzonitrile
CID 106263993
4-[(3-cyano-N-methylanilino)methyl]pyrimidine-5-carboxylic acid
CID 102974357

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-N-methylanilino)methyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[(3-cyano-N-methylanilino)methyl]-4-fluorobenzoic acid (CID 107452261) is 3-[(3-cyano-N-methylanilino)methyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(3-cyano-N-methylanilino)methyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(3-cyano-N-methylanilino)methyl]-4-fluorobenzoic acid is CN(Cc1cc(C(=O)O)ccc1F)c1cccc(C#N)c1.
What is the InChIKey of 3-[(3-cyano-N-methylanilino)methyl]-4-fluorobenzoic acid?
The InChIKey is ZACVARVFRCHOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2/c1-19(14-4-2-3-11(7-14)9-18)10-13-8-12(16(20)21)5-6-15(13)17/h2-8H,10H2,1H3,(H,20,21).
What are the key properties of 3-[(3-cyano-N-methylanilino)methyl]-4-fluorobenzoic acid?
3-[(3-cyano-N-methylanilino)methyl]-4-fluorobenzoic acid has a molecular weight of 284.29 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-N-methylanilino)methyl]-4-fluorobenzoic acid is sourced from PubChem (CID 107452261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).