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

C15H13F2NO3 — CID 106700567

IUPAC2-fluoro-4-[(4-fluoro-3-methoxyanilino)methyl]benzoic acid
SMILESCOc1cc(NCc2ccc(C(=O)O)c(F)c2)ccc1F
InChIInChI=1S/C15H13F2NO3/c1-21-14-7-10(3-5-12(14)16)18-8-9-2-4-11(15(19)20)13(17)6-9/h2-7,18H,8H2,1H3,(H,19,20)
InChIKeyZDBOPLPUTNRXNH-UHFFFAOYSA-N
MW293.27 g/mol
LogP3.28
Rot. Bonds5

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

2-fluoro-4-[(4-fluoro-3-methoxyanilino)methyl]benzoic acid (PubChem CID 106700567) has the molecular formula C15H13F2NO3 and a molecular weight of 293.27 g/mol. Its IUPAC name is 2-fluoro-4-[(4-fluoro-3-methoxyanilino)methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[(4-fluoro-3-methoxyanilino)methyl]benzoic acid
PubChem CID106700567
Molecular FormulaC15H13F2NO3
Molecular Weight293.27 g/mol
Exact Mass293.09
IUPAC Name2-fluoro-4-[(4-fluoro-3-methoxyanilino)methyl]benzoic acid
SMILESCOc1cc(NCc2ccc(C(=O)O)c(F)c2)ccc1F
InChIInChI=1S/C15H13F2NO3/c1-21-14-7-10(3-5-12(14)16)18-8-9-2-4-11(15(19)20)13(17)6-9/h2-7,18H,8H2,1H3,(H,19,20)
InChIKeyZDBOPLPUTNRXNH-UHFFFAOYSA-N
XLogP3.28
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-fluoro-3-methoxyanilino)methyl]-N-methylbenzamide
CID 114838796
2-fluoro-4-[[3-(methoxymethyl)anilino]methyl]benzoic acid
CID 106699900
N-[(3,4-dibromophenyl)methyl]-4-fluoro-3-methoxyaniline
CID 114838318
4-[(3-cyano-4-fluoroanilino)methyl]-2-fluorobenzoic acid
CID 106699964
3-[(4-fluoro-3-methoxyanilino)methyl]benzamide
CID 114837601
4-[(3-ethylanilino)methyl]-2-fluorobenzoic acid
CID 106699642
4-chloro-N-[(3,4-difluorophenyl)methyl]-3-methoxyaniline
CID 107265964
2-fluoro-4-[(3-methylphenyl)methylamino]benzoic acid
CID 113319749
methyl 4-[(3,4-dichloroanilino)methyl]-2-fluorobenzoate
CID 106699545
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-fluoro-3-methoxyaniline
CID 114838369
6-[(4-fluoro-3-methoxyanilino)methyl]pyridine-2-carboxylic acid
CID 106905026
4-[(4-fluoro-3-methoxyanilino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103269179

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(4-fluoro-3-methoxyanilino)methyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[(4-fluoro-3-methoxyanilino)methyl]benzoic acid (CID 106700567) is 2-fluoro-4-[(4-fluoro-3-methoxyanilino)methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[(4-fluoro-3-methoxyanilino)methyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[(4-fluoro-3-methoxyanilino)methyl]benzoic acid is COc1cc(NCc2ccc(C(=O)O)c(F)c2)ccc1F.
What is the InChIKey of 2-fluoro-4-[(4-fluoro-3-methoxyanilino)methyl]benzoic acid?
The InChIKey is ZDBOPLPUTNRXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO3/c1-21-14-7-10(3-5-12(14)16)18-8-9-2-4-11(15(19)20)13(17)6-9/h2-7,18H,8H2,1H3,(H,19,20).
What are the key properties of 2-fluoro-4-[(4-fluoro-3-methoxyanilino)methyl]benzoic acid?
2-fluoro-4-[(4-fluoro-3-methoxyanilino)methyl]benzoic acid has a molecular weight of 293.27 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(4-fluoro-3-methoxyanilino)methyl]benzoic acid is sourced from PubChem (CID 106700567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).