3-amino-4-(2,4-difluoroanilino)butanoic acid

C10H12F2N2O2 — CID 115241465

IUPAC3-amino-4-(2,4-difluoroanilino)butanoic acid
SMILESNC(CNc1ccc(F)cc1F)CC(=O)O
InChIInChI=1S/C10H12F2N2O2/c11-6-1-2-9(8(12)3-6)14-5-7(13)4-10(15)16/h1-3,7,14H,4-5,13H2,(H,15,16)
InChIKeyYDPCPVIACJOOEY-UHFFFAOYSA-N
MW230.21 g/mol
LogP1.18
Rot. Bonds5

About 3-amino-4-(2,4-difluoroanilino)butanoic acid

3-amino-4-(2,4-difluoroanilino)butanoic acid (PubChem CID 115241465) has the molecular formula C10H12F2N2O2 and a molecular weight of 230.21 g/mol. Its IUPAC name is 3-amino-4-(2,4-difluoroanilino)butanoic acid.

Molecular Properties

Compound Name3-amino-4-(2,4-difluoroanilino)butanoic acid
PubChem CID115241465
Molecular FormulaC10H12F2N2O2
Molecular Weight230.21 g/mol
Exact Mass230.09
IUPAC Name3-amino-4-(2,4-difluoroanilino)butanoic acid
SMILESNC(CNc1ccc(F)cc1F)CC(=O)O
InChIInChI=1S/C10H12F2N2O2/c11-6-1-2-9(8(12)3-6)14-5-7(13)4-10(15)16/h1-3,7,14H,4-5,13H2,(H,15,16)
InChIKeyYDPCPVIACJOOEY-UHFFFAOYSA-N
XLogP1.18
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.21
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-N-(2,4-difluorophenyl)propane-1,2,3-triamine
CID 115119393
2-amino-3-(2,5-difluoroanilino)propanoic acid
CID 103232824
2-amino-3-(2,5-difluoroanilino)propanamide
CID 103232837
N-(2,2-difluoroethyl)-2,4-difluoroaniline
CID 60922655
2-(2,4-difluoroanilino)-1-phenylethanol
CID 60721673
4-(2,4-difluoroanilino)-3,3-dimethylbutanoic acid
CID 115220201
2-amino-3-(4-fluoro-2-methoxyanilino)propanamide
CID 103245523
3-amino-2-(2,4-difluoroanilino)propanoic acid
CID 130492138
3-amino-4-[(5-bromo-2-fluorophenyl)methylamino]butanoic acid
CID 115241706
2-(2,4-difluoroanilino)-N-(2,4-difluorophenyl)acetamide
CID 109011050
3-amino-4-[(2,4-difluorophenyl)methyl-methylamino]butanoic acid
CID 115241759
3-amino-4-[2-(3-fluorophenyl)ethylamino]butanoic acid
CID 115241834

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2,4-difluoroanilino)butanoic acid?
The IUPAC name of 3-amino-4-(2,4-difluoroanilino)butanoic acid (CID 115241465) is 3-amino-4-(2,4-difluoroanilino)butanoic acid.
What is the SMILES notation for 3-amino-4-(2,4-difluoroanilino)butanoic acid?
The canonical SMILES for 3-amino-4-(2,4-difluoroanilino)butanoic acid is NC(CNc1ccc(F)cc1F)CC(=O)O.
What is the InChIKey of 3-amino-4-(2,4-difluoroanilino)butanoic acid?
The InChIKey is YDPCPVIACJOOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N2O2/c11-6-1-2-9(8(12)3-6)14-5-7(13)4-10(15)16/h1-3,7,14H,4-5,13H2,(H,15,16).
What are the key properties of 3-amino-4-(2,4-difluoroanilino)butanoic acid?
3-amino-4-(2,4-difluoroanilino)butanoic acid has a molecular weight of 230.21 g/mol, XLogP of 1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2,4-difluoroanilino)butanoic acid is sourced from PubChem (CID 115241465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).