3-[(2,5-dibromoanilino)methyl]-4-fluorobenzoic acid

C14H10Br2FNO2 — CID 107452712

IUPAC3-[(2,5-dibromoanilino)methyl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(CNc2cc(Br)ccc2Br)c1
InChIInChI=1S/C14H10Br2FNO2/c15-10-2-3-11(16)13(6-10)18-7-9-5-8(14(19)20)1-4-12(9)17/h1-6,18H,7H2,(H,19,20)
InChIKeySRBZLNJKEAGOLP-UHFFFAOYSA-N
MW403.05 g/mol
LogP4.66
Rot. Bonds4

About 3-[(2,5-dibromoanilino)methyl]-4-fluorobenzoic acid

3-[(2,5-dibromoanilino)methyl]-4-fluorobenzoic acid (PubChem CID 107452712) has the molecular formula C14H10Br2FNO2 and a molecular weight of 403.05 g/mol. Its IUPAC name is 3-[(2,5-dibromoanilino)methyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(2,5-dibromoanilino)methyl]-4-fluorobenzoic acid
PubChem CID107452712
Molecular FormulaC14H10Br2FNO2
Molecular Weight403.05 g/mol
Exact Mass400.91
IUPAC Name3-[(2,5-dibromoanilino)methyl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(CNc2cc(Br)ccc2Br)c1
InChIInChI=1S/C14H10Br2FNO2/c15-10-2-3-11(16)13(6-10)18-7-9-5-8(14(19)20)1-4-12(9)17/h1-6,18H,7H2,(H,19,20)
InChIKeySRBZLNJKEAGOLP-UHFFFAOYSA-N
XLogP4.66
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.05
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2,5-dibromoanilino)methyl]-4-fluorobenzamide
CID 61466855
3-[(2-bromo-4-fluoroanilino)methyl]-4-fluorobenzoic acid
CID 107452485
4-[(5-bromo-2-fluorophenyl)methylamino]benzoic acid
CID 43321686
4-fluoro-3-[(2,4,5-trifluoroanilino)methyl]benzoic acid
CID 107452844
3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzoic acid
CID 107452535
3-bromo-4-[(2,5-difluoroanilino)methyl]benzoic acid
CID 103232826
3-[(2,3-dimethylanilino)methyl]-4-fluorobenzoic acid
CID 107452422
2,4-dibromo-N-[(5-bromo-2-fluorophenyl)methyl]aniline
CID 43683047
methyl 3-bromo-4-[(2,5-dibromoanilino)methyl]benzoate
CID 102766576
4-fluoro-3-[(3-methylpentan-3-ylamino)methyl]benzoic acid
CID 106330219
3-[(4-bromophenyl)sulfinylmethyl]-4-fluorobenzoic acid
CID 107453528
3-[(2,6-dimethylanilino)methyl]-4-fluorobenzoic acid
CID 107452793

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dibromoanilino)methyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[(2,5-dibromoanilino)methyl]-4-fluorobenzoic acid (CID 107452712) is 3-[(2,5-dibromoanilino)methyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(2,5-dibromoanilino)methyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(2,5-dibromoanilino)methyl]-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(CNc2cc(Br)ccc2Br)c1.
What is the InChIKey of 3-[(2,5-dibromoanilino)methyl]-4-fluorobenzoic acid?
The InChIKey is SRBZLNJKEAGOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2FNO2/c15-10-2-3-11(16)13(6-10)18-7-9-5-8(14(19)20)1-4-12(9)17/h1-6,18H,7H2,(H,19,20).
What are the key properties of 3-[(2,5-dibromoanilino)methyl]-4-fluorobenzoic acid?
3-[(2,5-dibromoanilino)methyl]-4-fluorobenzoic acid has a molecular weight of 403.05 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dibromoanilino)methyl]-4-fluorobenzoic acid is sourced from PubChem (CID 107452712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).