2-[(3,4-difluoroanilino)methyl]butanedioic acid

C11H11F2NO4 — CID 115144524

IUPAC2-[(3,4-difluoroanilino)methyl]butanedioic acid
SMILESO=C(O)CC(CNc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C11H11F2NO4/c12-8-2-1-7(4-9(8)13)14-5-6(11(17)18)3-10(15)16/h1-2,4,6,14H,3,5H2,(H,15,16)(H,17,18)
InChIKeyIOUCIRXFRPUMNL-UHFFFAOYSA-N
MW259.21 g/mol
LogP1.55
Rot. Bonds6

About 2-[(3,4-difluoroanilino)methyl]butanedioic acid

2-[(3,4-difluoroanilino)methyl]butanedioic acid (PubChem CID 115144524) has the molecular formula C11H11F2NO4 and a molecular weight of 259.21 g/mol. Its IUPAC name is 2-[(3,4-difluoroanilino)methyl]butanedioic acid.

Molecular Properties

Compound Name2-[(3,4-difluoroanilino)methyl]butanedioic acid
PubChem CID115144524
Molecular FormulaC11H11F2NO4
Molecular Weight259.21 g/mol
Exact Mass259.07
IUPAC Name2-[(3,4-difluoroanilino)methyl]butanedioic acid
SMILESO=C(O)CC(CNc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C11H11F2NO4/c12-8-2-1-7(4-9(8)13)14-5-6(11(17)18)3-10(15)16/h1-2,4,6,14H,3,5H2,(H,15,16)(H,17,18)
InChIKeyIOUCIRXFRPUMNL-UHFFFAOYSA-N
XLogP1.55
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.21
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3,4-difluoroanilino)pentanoic acid
CID 28972140
2-[(4-ethoxy-3-fluoroanilino)methyl]butanoic acid
CID 115249706
methyl 2-bromo-3-(3,4-difluoroanilino)propanoate
CID 103234037
(2S)-2-(3,4-difluoroanilino)-2-fluoroacetic acid
CID 87546638
3-hydroxy-4-(3,4,5-trifluoroanilino)butanoic acid
CID 103249545
2-[(3,4-difluorophenyl)carbamoylamino]pentanedioic acid
CID 61185609
3-N-(3,4-difluorophenyl)propane-1,2,3-triamine
CID 115119376
3-(3-fluoro-4-methoxyanilino)-2-methylpropanoic acid
CID 43538671
2-[(4-fluoro-3-methylanilino)methyl]-3-methylbutanoic acid
CID 115250170
1-chloro-3-(3,4-difluoroanilino)propan-2-one
CID 102052828
N,N'-bis(3,4-difluorophenyl)propanediamide
CID 108956967
3-(3-cyano-4-fluoroanilino)-2-methylpropanoic acid
CID 62316458

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluoroanilino)methyl]butanedioic acid?
The IUPAC name of 2-[(3,4-difluoroanilino)methyl]butanedioic acid (CID 115144524) is 2-[(3,4-difluoroanilino)methyl]butanedioic acid.
What is the SMILES notation for 2-[(3,4-difluoroanilino)methyl]butanedioic acid?
The canonical SMILES for 2-[(3,4-difluoroanilino)methyl]butanedioic acid is O=C(O)CC(CNc1ccc(F)c(F)c1)C(=O)O.
What is the InChIKey of 2-[(3,4-difluoroanilino)methyl]butanedioic acid?
The InChIKey is IOUCIRXFRPUMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO4/c12-8-2-1-7(4-9(8)13)14-5-6(11(17)18)3-10(15)16/h1-2,4,6,14H,3,5H2,(H,15,16)(H,17,18).
What are the key properties of 2-[(3,4-difluoroanilino)methyl]butanedioic acid?
2-[(3,4-difluoroanilino)methyl]butanedioic acid has a molecular weight of 259.21 g/mol, XLogP of 1.55, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluoroanilino)methyl]butanedioic acid is sourced from PubChem (CID 115144524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).