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

C14H9BrF3NO2 — CID 103249521

IUPAC3-bromo-4-[(3,4,5-trifluoroanilino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2cc(F)c(F)c(F)c2)c(Br)c1
InChIInChI=1S/C14H9BrF3NO2/c15-10-3-7(14(20)21)1-2-8(10)6-19-9-4-11(16)13(18)12(17)5-9/h1-5,19H,6H2,(H,20,21)
InChIKeyXSSXZZSMPWJOGJ-UHFFFAOYSA-N
MW360.13 g/mol
LogP4.18
Rot. Bonds4

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

3-bromo-4-[(3,4,5-trifluoroanilino)methyl]benzoic acid (PubChem CID 103249521) has the molecular formula C14H9BrF3NO2 and a molecular weight of 360.13 g/mol. Its IUPAC name is 3-bromo-4-[(3,4,5-trifluoroanilino)methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(3,4,5-trifluoroanilino)methyl]benzoic acid
PubChem CID103249521
Molecular FormulaC14H9BrF3NO2
Molecular Weight360.13 g/mol
Exact Mass358.98
IUPAC Name3-bromo-4-[(3,4,5-trifluoroanilino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2cc(F)c(F)c(F)c2)c(Br)c1
InChIInChI=1S/C14H9BrF3NO2/c15-10-3-7(14(20)21)1-2-8(10)6-19-9-4-11(16)13(18)12(17)5-9/h1-5,19H,6H2,(H,20,21)
InChIKeyXSSXZZSMPWJOGJ-UHFFFAOYSA-N
XLogP4.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.13
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-[(3,5-dimethylanilino)methyl]benzoic acid
CID 103235692
3-bromo-4-[(4-fluoro-3-methylanilino)methyl]benzoic acid
CID 103249428
3-bromo-4-[(2,5-difluoroanilino)methyl]benzoic acid
CID 103232826
3-bromo-4-[(4-cyanoanilino)methyl]benzoic acid
CID 103235621
3-bromo-4-[(4-fluoro-2-methylanilino)methyl]benzoic acid
CID 103236049
3-bromo-4-[(4-bromo-2,6-dichloroanilino)methyl]benzoic acid
CID 103236930
4-[(5-bromo-2-fluorophenyl)methylamino]benzoic acid
CID 43321686
4-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]-3-bromobenzoic acid
CID 103242986
3-bromo-4-[(cyclopropylamino)methyl]benzoic acid
CID 103230289
methyl 3-bromo-4-[(3-bromo-4-fluoroanilino)methyl]benzoate
CID 102766844
3-bromo-4-(chloromethyl)benzoic acid
CID 91883093
3-bromo-4-[(2-bromoprop-2-enylamino)methyl]benzoic acid
CID 103264467

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3,4,5-trifluoroanilino)methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(3,4,5-trifluoroanilino)methyl]benzoic acid (CID 103249521) is 3-bromo-4-[(3,4,5-trifluoroanilino)methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(3,4,5-trifluoroanilino)methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(3,4,5-trifluoroanilino)methyl]benzoic acid is O=C(O)c1ccc(CNc2cc(F)c(F)c(F)c2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(3,4,5-trifluoroanilino)methyl]benzoic acid?
The InChIKey is XSSXZZSMPWJOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF3NO2/c15-10-3-7(14(20)21)1-2-8(10)6-19-9-4-11(16)13(18)12(17)5-9/h1-5,19H,6H2,(H,20,21).
What are the key properties of 3-bromo-4-[(3,4,5-trifluoroanilino)methyl]benzoic acid?
3-bromo-4-[(3,4,5-trifluoroanilino)methyl]benzoic acid has a molecular weight of 360.13 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3,4,5-trifluoroanilino)methyl]benzoic acid is sourced from PubChem (CID 103249521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).