4-fluoro-3-[(2,4,5-trifluoroanilino)methyl]benzoic acid

C14H9F4NO2 — CID 107452844

IUPAC4-fluoro-3-[(2,4,5-trifluoroanilino)methyl]benzoic acid
SMILESO=C(O)c1ccc(F)c(CNc2cc(F)c(F)cc2F)c1
InChIInChI=1S/C14H9F4NO2/c15-9-2-1-7(14(20)21)3-8(9)6-19-13-5-11(17)10(16)4-12(13)18/h1-5,19H,6H2,(H,20,21)
InChIKeyNFQLDNZTBOJNCL-UHFFFAOYSA-N
MW299.22 g/mol
LogP3.55
Rot. Bonds4

About 4-fluoro-3-[(2,4,5-trifluoroanilino)methyl]benzoic acid

4-fluoro-3-[(2,4,5-trifluoroanilino)methyl]benzoic acid (PubChem CID 107452844) has the molecular formula C14H9F4NO2 and a molecular weight of 299.22 g/mol. Its IUPAC name is 4-fluoro-3-[(2,4,5-trifluoroanilino)methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(2,4,5-trifluoroanilino)methyl]benzoic acid
PubChem CID107452844
Molecular FormulaC14H9F4NO2
Molecular Weight299.22 g/mol
Exact Mass299.06
IUPAC Name4-fluoro-3-[(2,4,5-trifluoroanilino)methyl]benzoic acid
SMILESO=C(O)c1ccc(F)c(CNc2cc(F)c(F)cc2F)c1
InChIInChI=1S/C14H9F4NO2/c15-9-2-1-7(14(20)21)3-8(9)6-19-13-5-11(17)10(16)4-12(13)18/h1-5,19H,6H2,(H,20,21)
InChIKeyNFQLDNZTBOJNCL-UHFFFAOYSA-N
XLogP3.55
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.22
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzoic acid
CID 107452535
3-[(2-bromo-4-fluoroanilino)methyl]-4-fluorobenzoic acid
CID 107452485
3-[(2,5-dibromoanilino)methyl]-4-fluorobenzoic acid
CID 107452712
3-[(2,3-dimethylanilino)methyl]-4-fluorobenzoic acid
CID 107452422
4-fluoro-3-[(3-methylpentan-3-ylamino)methyl]benzoic acid
CID 106330219
3-[(2-ethylphenyl)methylamino]-4-fluorobenzoic acid
CID 62391430
3-[(2,6-dimethylanilino)methyl]-4-fluorobenzoic acid
CID 107452793
4-fluoro-3-[(thiophen-3-ylamino)methyl]benzoic acid
CID 107453046
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-[(1,2-oxazol-5-ylmethylamino)methyl]benzoic acid
CID 106419858
4-fluoro-3-[(2-fluoro-6-methylanilino)methyl]benzoic acid
CID 107453378

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(2,4,5-trifluoroanilino)methyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[(2,4,5-trifluoroanilino)methyl]benzoic acid (CID 107452844) is 4-fluoro-3-[(2,4,5-trifluoroanilino)methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(2,4,5-trifluoroanilino)methyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(2,4,5-trifluoroanilino)methyl]benzoic acid is O=C(O)c1ccc(F)c(CNc2cc(F)c(F)cc2F)c1.
What is the InChIKey of 4-fluoro-3-[(2,4,5-trifluoroanilino)methyl]benzoic acid?
The InChIKey is NFQLDNZTBOJNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F4NO2/c15-9-2-1-7(14(20)21)3-8(9)6-19-13-5-11(17)10(16)4-12(13)18/h1-5,19H,6H2,(H,20,21).
What are the key properties of 4-fluoro-3-[(2,4,5-trifluoroanilino)methyl]benzoic acid?
4-fluoro-3-[(2,4,5-trifluoroanilino)methyl]benzoic acid has a molecular weight of 299.22 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(2,4,5-trifluoroanilino)methyl]benzoic acid is sourced from PubChem (CID 107452844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).