ethyl 4-(3,5-difluoro-2-nitroanilino)butanoate

C12H14F2N2O4 — CID 115507456

IUPACethyl 4-(3,5-difluoro-2-nitroanilino)butanoate
SMILESCCOC(=O)CCCNc1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C12H14F2N2O4/c1-2-20-11(17)4-3-5-15-10-7-8(13)6-9(14)12(10)16(18)19/h6-7,15H,2-5H2,1H3
InChIKeyRKIMIHOIVLNMFK-UHFFFAOYSA-N
MW288.25 g/mol
LogP2.63
Rot. Bonds7

About ethyl 4-(3,5-difluoro-2-nitroanilino)butanoate

ethyl 4-(3,5-difluoro-2-nitroanilino)butanoate (PubChem CID 115507456) has the molecular formula C12H14F2N2O4 and a molecular weight of 288.25 g/mol. Its IUPAC name is ethyl 4-(3,5-difluoro-2-nitroanilino)butanoate.

Molecular Properties

Compound Nameethyl 4-(3,5-difluoro-2-nitroanilino)butanoate
PubChem CID115507456
Molecular FormulaC12H14F2N2O4
Molecular Weight288.25 g/mol
Exact Mass288.09
IUPAC Nameethyl 4-(3,5-difluoro-2-nitroanilino)butanoate
SMILESCCOC(=O)CCCNc1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C12H14F2N2O4/c1-2-20-11(17)4-3-5-15-10-7-8(13)6-9(14)12(10)16(18)19/h6-7,15H,2-5H2,1H3
InChIKeyRKIMIHOIVLNMFK-UHFFFAOYSA-N
XLogP2.63
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-(3,5-difluoro-2-nitroanilino)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-(3-fluoro-2-nitroanilino)butanoate
CID 64575091
5-(3,5-difluoro-2-nitroanilino)pentanamide
CID 106239018
3,5-difluoro-2-nitro-N-pentylaniline
CID 113325497
N'-(3,5-difluoro-2-nitrophenyl)propane-1,3-diamine
CID 115507547
N'-(3,5-difluoro-2-nitrophenyl)butane-1,4-diamine
CID 113325462
3-(3,5-difluoro-2-nitroanilino)-N-methylpropanamide
CID 113325523
6-(3,5-difluoro-2-nitroanilino)hexan-1-ol
CID 107848694
N'-(3,5-difluoro-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 115509718
ethyl 4-(2,4-dinitroanilino)butanoate
CID 2836112
2-(3,5-difluoro-2-nitroanilino)-N,N-dimethylacetamide
CID 115507715
3,5-difluoro-N-(3-methylbutyl)-2-nitroaniline
CID 113325498
ethyl 4-(2-bromo-4-nitroanilino)butanoate
CID 64579336

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,5-difluoro-2-nitroanilino)butanoate?
The IUPAC name of ethyl 4-(3,5-difluoro-2-nitroanilino)butanoate (CID 115507456) is ethyl 4-(3,5-difluoro-2-nitroanilino)butanoate.
What is the SMILES notation for ethyl 4-(3,5-difluoro-2-nitroanilino)butanoate?
The canonical SMILES for ethyl 4-(3,5-difluoro-2-nitroanilino)butanoate is CCOC(=O)CCCNc1cc(F)cc(F)c1[N+](=O)[O-].
What is the InChIKey of ethyl 4-(3,5-difluoro-2-nitroanilino)butanoate?
The InChIKey is RKIMIHOIVLNMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O4/c1-2-20-11(17)4-3-5-15-10-7-8(13)6-9(14)12(10)16(18)19/h6-7,15H,2-5H2,1H3.
What are the key properties of ethyl 4-(3,5-difluoro-2-nitroanilino)butanoate?
ethyl 4-(3,5-difluoro-2-nitroanilino)butanoate has a molecular weight of 288.25 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,5-difluoro-2-nitroanilino)butanoate is sourced from PubChem (CID 115507456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).