4-fluoro-3-[(2-fluoro-6-methylanilino)methyl]benzoic acid

C15H13F2NO2 — CID 107453378

IUPAC4-fluoro-3-[(2-fluoro-6-methylanilino)methyl]benzoic acid
SMILESCc1cccc(F)c1NCc1cc(C(=O)O)ccc1F
InChIInChI=1S/C15H13F2NO2/c1-9-3-2-4-13(17)14(9)18-8-11-7-10(15(19)20)5-6-12(11)16/h2-7,18H,8H2,1H3,(H,19,20)
InChIKeyYRPPVWMBOSXJMJ-UHFFFAOYSA-N
MW277.27 g/mol
LogP3.58
Rot. Bonds4

About 4-fluoro-3-[(2-fluoro-6-methylanilino)methyl]benzoic acid

4-fluoro-3-[(2-fluoro-6-methylanilino)methyl]benzoic acid (PubChem CID 107453378) has the molecular formula C15H13F2NO2 and a molecular weight of 277.27 g/mol. Its IUPAC name is 4-fluoro-3-[(2-fluoro-6-methylanilino)methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(2-fluoro-6-methylanilino)methyl]benzoic acid
PubChem CID107453378
Molecular FormulaC15H13F2NO2
Molecular Weight277.27 g/mol
Exact Mass277.09
IUPAC Name4-fluoro-3-[(2-fluoro-6-methylanilino)methyl]benzoic acid
SMILESCc1cccc(F)c1NCc1cc(C(=O)O)ccc1F
InChIInChI=1S/C15H13F2NO2/c1-9-3-2-4-13(17)14(9)18-8-11-7-10(15(19)20)5-6-12(11)16/h2-7,18H,8H2,1H3,(H,19,20)
InChIKeyYRPPVWMBOSXJMJ-UHFFFAOYSA-N
XLogP3.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2,6-dimethylanilino)methyl]-4-fluorobenzoic acid
CID 107452793
3-[(2,3-dimethylanilino)methyl]-4-fluorobenzoic acid
CID 107452422
3-[(2,6-dimethylanilino)methyl]-4-fluorobenzamide
CID 62331910
4-fluoro-3-[[2-(2-methylphenyl)ethylamino]methyl]benzoic acid
CID 107453066
4-fluoro-3-[(3-methylsulfanylanilino)methyl]benzoic acid
CID 107452349
N-[(4-chloro-2-methylphenyl)methyl]-2-fluoro-6-methylaniline
CID 114075525
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-[(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 4-fluoro-3-[(2-fluoro-6-methylanilino)methyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[(2-fluoro-6-methylanilino)methyl]benzoic acid (CID 107453378) is 4-fluoro-3-[(2-fluoro-6-methylanilino)methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(2-fluoro-6-methylanilino)methyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(2-fluoro-6-methylanilino)methyl]benzoic acid is Cc1cccc(F)c1NCc1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-[(2-fluoro-6-methylanilino)methyl]benzoic acid?
The InChIKey is YRPPVWMBOSXJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO2/c1-9-3-2-4-13(17)14(9)18-8-11-7-10(15(19)20)5-6-12(11)16/h2-7,18H,8H2,1H3,(H,19,20).
What are the key properties of 4-fluoro-3-[(2-fluoro-6-methylanilino)methyl]benzoic acid?
4-fluoro-3-[(2-fluoro-6-methylanilino)methyl]benzoic acid has a molecular weight of 277.27 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(2-fluoro-6-methylanilino)methyl]benzoic acid is sourced from PubChem (CID 107453378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).