3-(2,3-difluoro-6-nitroanilino)butanoic acid

C10H10F2N2O4 — CID 55086404

IUPAC3-(2,3-difluoro-6-nitroanilino)butanoic acid
SMILESCC(CC(=O)O)Nc1c([N+](=O)[O-])ccc(F)c1F
InChIInChI=1S/C10H10F2N2O4/c1-5(4-8(15)16)13-10-7(14(17)18)3-2-6(11)9(10)12/h2-3,5,13H,4H2,1H3,(H,15,16)
InChIKeyCEGKOUWRIGOBPP-UHFFFAOYSA-N
MW260.20 g/mol
LogP2.15
Rot. Bonds5

About 3-(2,3-difluoro-6-nitroanilino)butanoic acid

3-(2,3-difluoro-6-nitroanilino)butanoic acid (PubChem CID 55086404) has the molecular formula C10H10F2N2O4 and a molecular weight of 260.20 g/mol. Its IUPAC name is 3-(2,3-difluoro-6-nitroanilino)butanoic acid.

Molecular Properties

Compound Name3-(2,3-difluoro-6-nitroanilino)butanoic acid
PubChem CID55086404
Molecular FormulaC10H10F2N2O4
Molecular Weight260.20 g/mol
Exact Mass260.06
IUPAC Name3-(2,3-difluoro-6-nitroanilino)butanoic acid
SMILESCC(CC(=O)O)Nc1c([N+](=O)[O-])ccc(F)c1F
InChIInChI=1S/C10H10F2N2O4/c1-5(4-8(15)16)13-10-7(14(17)18)3-2-6(11)9(10)12/h2-3,5,13H,4H2,1H3,(H,15,16)
InChIKeyCEGKOUWRIGOBPP-UHFFFAOYSA-N
XLogP2.15
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.20
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(2-bromo-6-nitroanilino)butanoic acid
CID 121271764
3-(2-methoxycarbonyl-6-nitroanilino)butanoic acid
CID 121271847
3-(2,3-difluoro-6-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427624
3-(N-ethyl-2,3-difluoro-6-nitroanilino)butanoic acid
CID 62828330
3-amino-4-(2,3-difluoro-6-nitroanilino)butan-2-ol
CID 64540429
(3R)-3-[2-bromo-6-nitro-4-(trifluoromethyl)anilino]butanoic acid
CID 121271765
(3S)-3-[(7-nitro-2,3-dihydro-1H-inden-4-yl)amino]butanoic acid
CID 175187189
3-(2,3-difluoro-6-nitroanilino)-2-hydroxypropanamide
CID 114153466
1-(2,3-difluoro-6-nitroanilino)-4,4-dimethylpentan-2-ol
CID 107153103
N-[1-(3-chlorophenyl)ethyl]-2,3-difluoro-6-nitroaniline
CID 63539785
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,3-difluoro-6-nitroaniline
CID 62531621
2,3-difluoro-6-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 62533475

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-difluoro-6-nitroanilino)butanoic acid?
The IUPAC name of 3-(2,3-difluoro-6-nitroanilino)butanoic acid (CID 55086404) is 3-(2,3-difluoro-6-nitroanilino)butanoic acid.
What is the SMILES notation for 3-(2,3-difluoro-6-nitroanilino)butanoic acid?
The canonical SMILES for 3-(2,3-difluoro-6-nitroanilino)butanoic acid is CC(CC(=O)O)Nc1c([N+](=O)[O-])ccc(F)c1F.
What is the InChIKey of 3-(2,3-difluoro-6-nitroanilino)butanoic acid?
The InChIKey is CEGKOUWRIGOBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2N2O4/c1-5(4-8(15)16)13-10-7(14(17)18)3-2-6(11)9(10)12/h2-3,5,13H,4H2,1H3,(H,15,16).
What are the key properties of 3-(2,3-difluoro-6-nitroanilino)butanoic acid?
3-(2,3-difluoro-6-nitroanilino)butanoic acid has a molecular weight of 260.20 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-difluoro-6-nitroanilino)butanoic acid is sourced from PubChem (CID 55086404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).