ethyl 4-[2-(difluoromethyl)-4-nitroanilino]butanoate

C13H16F2N2O4 — CID 64578160

IUPACethyl 4-[2-(difluoromethyl)-4-nitroanilino]butanoate
SMILESCCOC(=O)CCCNc1ccc([N+](=O)[O-])cc1C(F)F
InChIInChI=1S/C13H16F2N2O4/c1-2-21-12(18)4-3-7-16-11-6-5-9(17(19)20)8-10(11)13(14)15/h5-6,8,13,16H,2-4,7H2,1H3
InChIKeyHAVTXZCVSDQENV-UHFFFAOYSA-N
MW302.28 g/mol
LogP3.29
Rot. Bonds8

About ethyl 4-[2-(difluoromethyl)-4-nitroanilino]butanoate

ethyl 4-[2-(difluoromethyl)-4-nitroanilino]butanoate (PubChem CID 64578160) has the molecular formula C13H16F2N2O4 and a molecular weight of 302.28 g/mol. Its IUPAC name is ethyl 4-[2-(difluoromethyl)-4-nitroanilino]butanoate.

Molecular Properties

Compound Nameethyl 4-[2-(difluoromethyl)-4-nitroanilino]butanoate
PubChem CID64578160
Molecular FormulaC13H16F2N2O4
Molecular Weight302.28 g/mol
Exact Mass302.11
IUPAC Nameethyl 4-[2-(difluoromethyl)-4-nitroanilino]butanoate
SMILESCCOC(=O)CCCNc1ccc([N+](=O)[O-])cc1C(F)F
InChIInChI=1S/C13H16F2N2O4/c1-2-21-12(18)4-3-7-16-11-6-5-9(17(19)20)8-10(11)13(14)15/h5-6,8,13,16H,2-4,7H2,1H3
InChIKeyHAVTXZCVSDQENV-UHFFFAOYSA-N
XLogP3.29
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 53.29
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(difluoromethyl)-4-nitroanilino]butanoate?
The IUPAC name of ethyl 4-[2-(difluoromethyl)-4-nitroanilino]butanoate (CID 64578160) is ethyl 4-[2-(difluoromethyl)-4-nitroanilino]butanoate.
What is the SMILES notation for ethyl 4-[2-(difluoromethyl)-4-nitroanilino]butanoate?
The canonical SMILES for ethyl 4-[2-(difluoromethyl)-4-nitroanilino]butanoate is CCOC(=O)CCCNc1ccc([N+](=O)[O-])cc1C(F)F.
What is the InChIKey of ethyl 4-[2-(difluoromethyl)-4-nitroanilino]butanoate?
The InChIKey is HAVTXZCVSDQENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O4/c1-2-21-12(18)4-3-7-16-11-6-5-9(17(19)20)8-10(11)13(14)15/h5-6,8,13,16H,2-4,7H2,1H3.
What are the key properties of ethyl 4-[2-(difluoromethyl)-4-nitroanilino]butanoate?
ethyl 4-[2-(difluoromethyl)-4-nitroanilino]butanoate has a molecular weight of 302.28 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(difluoromethyl)-4-nitroanilino]butanoate is sourced from PubChem (CID 64578160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).