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

C12H14F2N2O4 — CID 62828330

IUPAC3-(N-ethyl-2,3-difluoro-6-nitroanilino)butanoic acid
SMILESCCN(c1c([N+](=O)[O-])ccc(F)c1F)C(C)CC(=O)O
InChIInChI=1S/C12H14F2N2O4/c1-3-15(7(2)6-10(17)18)12-9(16(19)20)5-4-8(13)11(12)14/h4-5,7H,3,6H2,1-2H3,(H,17,18)
InChIKeyLXDPUFOYWKFEDS-UHFFFAOYSA-N
MW288.25 g/mol
LogP2.56
Rot. Bonds6

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

3-(N-ethyl-2,3-difluoro-6-nitroanilino)butanoic acid (PubChem CID 62828330) has the molecular formula C12H14F2N2O4 and a molecular weight of 288.25 g/mol. Its IUPAC name is 3-(N-ethyl-2,3-difluoro-6-nitroanilino)butanoic acid.

Molecular Properties

Compound Name3-(N-ethyl-2,3-difluoro-6-nitroanilino)butanoic acid
PubChem CID62828330
Molecular FormulaC12H14F2N2O4
Molecular Weight288.25 g/mol
Exact Mass288.09
IUPAC Name3-(N-ethyl-2,3-difluoro-6-nitroanilino)butanoic acid
SMILESCCN(c1c([N+](=O)[O-])ccc(F)c1F)C(C)CC(=O)O
InChIInChI=1S/C12H14F2N2O4/c1-3-15(7(2)6-10(17)18)12-9(16(19)20)5-4-8(13)11(12)14/h4-5,7H,3,6H2,1-2H3,(H,17,18)
InChIKeyLXDPUFOYWKFEDS-UHFFFAOYSA-N
XLogP2.56
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 52.56
H-Bond Donors ≤ 51
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

3-(5-bromo-N-ethyl-2-nitroanilino)butanoic acid
CID 65341760
3-(2,3-difluoro-6-nitroanilino)butanoic acid
CID 55086404
2,3-difluoro-N-methyl-6-nitro-N-pentan-3-ylaniline
CID 114281571
3-[ethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid
CID 62826369
3-[ethyl-(2-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 62826348
N-(2,3-difluoro-6-nitrophenyl)-N-ethylazetidin-3-amine
CID 66181559
N-ethyl-2,6-difluoro-N-methyl-3-nitroaniline
CID 134441637
methyl 3-(2,3-difluoro-N-methyl-6-nitroanilino)propanoate
CID 62532501
3-(3-fluoro-4-nitrophenoxy)butanoic acid
CID 115000279
2-(2,6-difluoro-3-nitrophenyl)propanoic acid
CID 57371352
N'-(2,3-difluoro-6-nitrophenyl)-N'-methylpropane-1,3-diamine
CID 113285828
N-(1-chloropropan-2-yl)-2,6-difluoro-N-methyl-3-nitrobenzamide
CID 113426443

Frequently Asked Questions

What is the IUPAC name of 3-(N-ethyl-2,3-difluoro-6-nitroanilino)butanoic acid?
The IUPAC name of 3-(N-ethyl-2,3-difluoro-6-nitroanilino)butanoic acid (CID 62828330) is 3-(N-ethyl-2,3-difluoro-6-nitroanilino)butanoic acid.
What is the SMILES notation for 3-(N-ethyl-2,3-difluoro-6-nitroanilino)butanoic acid?
The canonical SMILES for 3-(N-ethyl-2,3-difluoro-6-nitroanilino)butanoic acid is CCN(c1c([N+](=O)[O-])ccc(F)c1F)C(C)CC(=O)O.
What is the InChIKey of 3-(N-ethyl-2,3-difluoro-6-nitroanilino)butanoic acid?
The InChIKey is LXDPUFOYWKFEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O4/c1-3-15(7(2)6-10(17)18)12-9(16(19)20)5-4-8(13)11(12)14/h4-5,7H,3,6H2,1-2H3,(H,17,18).
What are the key properties of 3-(N-ethyl-2,3-difluoro-6-nitroanilino)butanoic acid?
3-(N-ethyl-2,3-difluoro-6-nitroanilino)butanoic acid has a molecular weight of 288.25 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-ethyl-2,3-difluoro-6-nitroanilino)butanoic acid is sourced from PubChem (CID 62828330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).