4-[(3-fluoro-N-methylanilino)methyl]-3-methylbenzoic acid

C16H16FNO2 — CID 114485468

IUPAC4-[(3-fluoro-N-methylanilino)methyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1CN(C)c1cccc(F)c1
InChIInChI=1S/C16H16FNO2/c1-11-8-12(16(19)20)6-7-13(11)10-18(2)15-5-3-4-14(17)9-15/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyVFVFWUIUEAZNHZ-UHFFFAOYSA-N
MW273.31 g/mol
LogP3.47
Rot. Bonds4

About 4-[(3-fluoro-N-methylanilino)methyl]-3-methylbenzoic acid

4-[(3-fluoro-N-methylanilino)methyl]-3-methylbenzoic acid (PubChem CID 114485468) has the molecular formula C16H16FNO2 and a molecular weight of 273.31 g/mol. Its IUPAC name is 4-[(3-fluoro-N-methylanilino)methyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(3-fluoro-N-methylanilino)methyl]-3-methylbenzoic acid
PubChem CID114485468
Molecular FormulaC16H16FNO2
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC Name4-[(3-fluoro-N-methylanilino)methyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1CN(C)c1cccc(F)c1
InChIInChI=1S/C16H16FNO2/c1-11-8-12(16(19)20)6-7-13(11)10-18(2)15-5-3-4-14(17)9-15/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyVFVFWUIUEAZNHZ-UHFFFAOYSA-N
XLogP3.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(N,3-dimethylanilino)methyl]-3-methylbenzoic acid
CID 114485450
4-(3-fluoro-N-methylanilino)-3-methylbenzoic acid
CID 62120793
4-[(3-fluorophenyl)methyl-methylamino]-3-methylbenzoic acid
CID 62121477
4-[(4-methoxy-N-methylanilino)methyl]-3-methylbenzoic acid
CID 114485460
4-fluoro-3-[(3-fluoro-N-methylanilino)methyl]benzohydrazide
CID 107458548
5-[(3-fluoro-N-methylanilino)methyl]thiophene-2-carboxylic acid
CID 55183444
3-[(3-cyano-N-methylanilino)methyl]-4-fluorobenzoic acid
CID 107452261
3-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 114485374
4-bromo-2-[(3-fluoro-N-methylanilino)methyl]-6-methylphenol
CID 112621834
2-fluoro-6-[(3-fluoro-N-methylanilino)methyl]phenol
CID 112616216
methyl 2-[(3-fluoro-N-methylanilino)methyl]benzoate
CID 82969804
4-(fluoromethyl)-3-methylbenzoic acid
CID 91883690

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-N-methylanilino)methyl]-3-methylbenzoic acid?
The IUPAC name of 4-[(3-fluoro-N-methylanilino)methyl]-3-methylbenzoic acid (CID 114485468) is 4-[(3-fluoro-N-methylanilino)methyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(3-fluoro-N-methylanilino)methyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[(3-fluoro-N-methylanilino)methyl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1CN(C)c1cccc(F)c1.
What is the InChIKey of 4-[(3-fluoro-N-methylanilino)methyl]-3-methylbenzoic acid?
The InChIKey is VFVFWUIUEAZNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2/c1-11-8-12(16(19)20)6-7-13(11)10-18(2)15-5-3-4-14(17)9-15/h3-9H,10H2,1-2H3,(H,19,20).
What are the key properties of 4-[(3-fluoro-N-methylanilino)methyl]-3-methylbenzoic acid?
4-[(3-fluoro-N-methylanilino)methyl]-3-methylbenzoic acid has a molecular weight of 273.31 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-N-methylanilino)methyl]-3-methylbenzoic acid is sourced from PubChem (CID 114485468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).