2,3-dichlorobut-2-enedioic acid;bis(4-fluoroaniline)

C16H14Cl2F2N2O4 — CID 173455202

IUPAC2,3-dichlorobut-2-enedioic acid;bis(4-fluoroaniline)
SMILESNc1ccc(F)cc1.Nc1ccc(F)cc1.O=C(O)C(Cl)=C(Cl)C(=O)O
InChIInChI=1S/2C6H6FN.C4H2Cl2O4/c2*7-5-1-3-6(8)4-2-5;5-1(3(7)8)2(6)4(9)10/h2*1-4H,8H2;(H,7,8)(H,9,10)
InChIKeyNFCLWWOUTONFMS-UHFFFAOYSA-N
MW407.20 g/mol
LogP3.66
Rot. Bonds2

About 2,3-dichlorobut-2-enedioic acid;bis(4-fluoroaniline)

2,3-dichlorobut-2-enedioic acid;bis(4-fluoroaniline) (PubChem CID 173455202) has the molecular formula C16H14Cl2F2N2O4 and a molecular weight of 407.20 g/mol. Its IUPAC name is 2,3-dichlorobut-2-enedioic acid;bis(4-fluoroaniline).

Molecular Properties

Compound Name2,3-dichlorobut-2-enedioic acid;bis(4-fluoroaniline)
PubChem CID173455202
Molecular FormulaC16H14Cl2F2N2O4
Molecular Weight407.20 g/mol
Exact Mass406.03
IUPAC Name2,3-dichlorobut-2-enedioic acid;bis(4-fluoroaniline)
SMILESNc1ccc(F)cc1.Nc1ccc(F)cc1.O=C(O)C(Cl)=C(Cl)C(=O)O
InChIInChI=1S/2C6H6FN.C4H2Cl2O4/c2*7-5-1-3-6(8)4-2-5;5-1(3(7)8)2(6)4(9)10/h2*1-4H,8H2;(H,7,8)(H,9,10)
InChIKeyNFCLWWOUTONFMS-UHFFFAOYSA-N
XLogP3.66
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.20
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,3-dichlorobut-2-enedioic acid;bis(4-fluoroaniline) with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-dichlorobut-2-enedioic acid;bis(4-fluoroaniline)?
The IUPAC name of 2,3-dichlorobut-2-enedioic acid;bis(4-fluoroaniline) (CID 173455202) is 2,3-dichlorobut-2-enedioic acid;bis(4-fluoroaniline).
What is the SMILES notation for 2,3-dichlorobut-2-enedioic acid;bis(4-fluoroaniline)?
The canonical SMILES for 2,3-dichlorobut-2-enedioic acid;bis(4-fluoroaniline) is Nc1ccc(F)cc1.Nc1ccc(F)cc1.O=C(O)C(Cl)=C(Cl)C(=O)O.
What is the InChIKey of 2,3-dichlorobut-2-enedioic acid;bis(4-fluoroaniline)?
The InChIKey is NFCLWWOUTONFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6FN.C4H2Cl2O4/c2*7-5-1-3-6(8)4-2-5;5-1(3(7)8)2(6)4(9)10/h2*1-4H,8H2;(H,7,8)(H,9,10).
What are the key properties of 2,3-dichlorobut-2-enedioic acid;bis(4-fluoroaniline)?
2,3-dichlorobut-2-enedioic acid;bis(4-fluoroaniline) has a molecular weight of 407.20 g/mol, XLogP of 3.66, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichlorobut-2-enedioic acid;bis(4-fluoroaniline) is sourced from PubChem (CID 173455202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).