3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzoic acid

C14H10ClF2NO2 — CID 107452535

IUPAC3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(CNc2cc(Cl)ccc2F)c1
InChIInChI=1S/C14H10ClF2NO2/c15-10-2-4-12(17)13(6-10)18-7-9-5-8(14(19)20)1-3-11(9)16/h1-6,18H,7H2,(H,19,20)
InChIKeyOKSJECOBEKUDED-UHFFFAOYSA-N
MW297.69 g/mol
LogP3.93
Rot. Bonds4

About 3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzoic acid

3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzoic acid (PubChem CID 107452535) has the molecular formula C14H10ClF2NO2 and a molecular weight of 297.69 g/mol. Its IUPAC name is 3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzoic acid
PubChem CID107452535
Molecular FormulaC14H10ClF2NO2
Molecular Weight297.69 g/mol
Exact Mass297.04
IUPAC Name3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(CNc2cc(Cl)ccc2F)c1
InChIInChI=1S/C14H10ClF2NO2/c15-10-2-4-12(17)13(6-10)18-7-9-5-8(14(19)20)1-3-11(9)16/h1-6,18H,7H2,(H,19,20)
InChIKeyOKSJECOBEKUDED-UHFFFAOYSA-N
XLogP3.93
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.69
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-3-[(2,4,5-trifluoroanilino)methyl]benzoic acid
CID 107452844
3-[(2,5-dibromoanilino)methyl]-4-fluorobenzoic acid
CID 107452712
3-[(2-bromo-4-fluoroanilino)methyl]-4-fluorobenzoic acid
CID 107452485
3-[(2-ethylphenyl)methylamino]-4-fluorobenzoic acid
CID 62391430
3-[(2,3-dimethylanilino)methyl]-4-fluorobenzoic acid
CID 107452422
3-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-4-fluorobenzoic acid
CID 106468572
4-fluoro-3-[(5-fluoro-2-hydroxyphenyl)methylamino]benzoic acid
CID 107694345
3-bromo-4-[(2,5-difluoroanilino)methyl]benzoic acid
CID 103232826
4-fluoro-3-[(3-methylpentan-3-ylamino)methyl]benzoic acid
CID 106330219
3-[(benzylamino)methyl]-4-fluorobenzoic acid
CID 68881519
3-[(2,6-dimethylanilino)methyl]-4-fluorobenzoic acid
CID 107452793
4-fluoro-3-[(thiophen-3-ylamino)methyl]benzoic acid
CID 107453046

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzoic acid (CID 107452535) is 3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(CNc2cc(Cl)ccc2F)c1.
What is the InChIKey of 3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzoic acid?
The InChIKey is OKSJECOBEKUDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF2NO2/c15-10-2-4-12(17)13(6-10)18-7-9-5-8(14(19)20)1-3-11(9)16/h1-6,18H,7H2,(H,19,20).
What are the key properties of 3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzoic acid?
3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzoic acid has a molecular weight of 297.69 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzoic acid is sourced from PubChem (CID 107452535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).