3-[(2,6-dimethylanilino)methyl]-4-fluorobenzoic acid

C16H16FNO2 — CID 107452793

IUPAC3-[(2,6-dimethylanilino)methyl]-4-fluorobenzoic acid
SMILESCc1cccc(C)c1NCc1cc(C(=O)O)ccc1F
InChIInChI=1S/C16H16FNO2/c1-10-4-3-5-11(2)15(10)18-9-13-8-12(16(19)20)6-7-14(13)17/h3-8,18H,9H2,1-2H3,(H,19,20)
InChIKeyIUFYAPNAYLIPKS-UHFFFAOYSA-N
MW273.31 g/mol
LogP3.75
Rot. Bonds4

About 3-[(2,6-dimethylanilino)methyl]-4-fluorobenzoic acid

3-[(2,6-dimethylanilino)methyl]-4-fluorobenzoic acid (PubChem CID 107452793) has the molecular formula C16H16FNO2 and a molecular weight of 273.31 g/mol. Its IUPAC name is 3-[(2,6-dimethylanilino)methyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(2,6-dimethylanilino)methyl]-4-fluorobenzoic acid
PubChem CID107452793
Molecular FormulaC16H16FNO2
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC Name3-[(2,6-dimethylanilino)methyl]-4-fluorobenzoic acid
SMILESCc1cccc(C)c1NCc1cc(C(=O)O)ccc1F
InChIInChI=1S/C16H16FNO2/c1-10-4-3-5-11(2)15(10)18-9-13-8-12(16(19)20)6-7-14(13)17/h3-8,18H,9H2,1-2H3,(H,19,20)
InChIKeyIUFYAPNAYLIPKS-UHFFFAOYSA-N
XLogP3.75
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-3-[(2-fluoro-6-methylanilino)methyl]benzoic acid
CID 107453378
3-[(2,6-dimethylanilino)methyl]-4-fluorobenzamide
CID 62331910
3-[(2,3-dimethylanilino)methyl]-4-fluorobenzoic acid
CID 107452422
4-fluoro-3-[[2-(2-methylphenyl)ethylamino]methyl]benzoic acid
CID 107453066
4-fluoro-3-[(3-methylsulfanylanilino)methyl]benzoic acid
CID 107452349
4-fluoro-3-[(2,4,5-trifluoroanilino)methyl]benzoic acid
CID 107452844
4-fluoro-3-[(3-methylpentan-3-ylamino)methyl]benzoic acid
CID 106330219
3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzoic acid
CID 107452535
4-fluoro-3-[(thiophen-3-ylamino)methyl]benzoic acid
CID 107453046
3-[(2,6-dimethylanilino)methyl]-4-fluorobenzonitrile
CID 62331907
3-[(benzylamino)methyl]-4-fluorobenzoic acid
CID 68881519
4-(2-ethyl-6-methylanilino)-3-fluorobenzoic acid
CID 82306613

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dimethylanilino)methyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[(2,6-dimethylanilino)methyl]-4-fluorobenzoic acid (CID 107452793) is 3-[(2,6-dimethylanilino)methyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(2,6-dimethylanilino)methyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(2,6-dimethylanilino)methyl]-4-fluorobenzoic acid is Cc1cccc(C)c1NCc1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-[(2,6-dimethylanilino)methyl]-4-fluorobenzoic acid?
The InChIKey is IUFYAPNAYLIPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2/c1-10-4-3-5-11(2)15(10)18-9-13-8-12(16(19)20)6-7-14(13)17/h3-8,18H,9H2,1-2H3,(H,19,20).
What are the key properties of 3-[(2,6-dimethylanilino)methyl]-4-fluorobenzoic acid?
3-[(2,6-dimethylanilino)methyl]-4-fluorobenzoic acid has a molecular weight of 273.31 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dimethylanilino)methyl]-4-fluorobenzoic acid is sourced from PubChem (CID 107452793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).