(E)-3-(2-chloroanilino)-2-(4-fluorophenyl)but-2-enenitrile

C16H12ClFN2 — CID 135080029

IUPAC(E)-3-(2-chloroanilino)-2-(4-fluorophenyl)but-2-enenitrile
SMILESC/C(Nc1ccccc1Cl)=C(\C#N)c1ccc(F)cc1
InChIInChI=1S/C16H12ClFN2/c1-11(20-16-5-3-2-4-15(16)17)14(10-19)12-6-8-13(18)9-7-12/h2-9,20H,1H3/b14-11-
InChIKeyRREIXDCDNGYOQR-KAMYIIQDSA-N
MW286.74 g/mol
LogP4.85
Rot. Bonds3

About (E)-3-(2-chloroanilino)-2-(4-fluorophenyl)but-2-enenitrile

(E)-3-(2-chloroanilino)-2-(4-fluorophenyl)but-2-enenitrile (PubChem CID 135080029) has the molecular formula C16H12ClFN2 and a molecular weight of 286.74 g/mol. Its IUPAC name is (E)-3-(2-chloroanilino)-2-(4-fluorophenyl)but-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2-chloroanilino)-2-(4-fluorophenyl)but-2-enenitrile
PubChem CID135080029
Molecular FormulaC16H12ClFN2
Molecular Weight286.74 g/mol
Exact Mass286.07
IUPAC Name(E)-3-(2-chloroanilino)-2-(4-fluorophenyl)but-2-enenitrile
SMILESC/C(Nc1ccccc1Cl)=C(\C#N)c1ccc(F)cc1
InChIInChI=1S/C16H12ClFN2/c1-11(20-16-5-3-2-4-15(16)17)14(10-19)12-6-8-13(18)9-7-12/h2-9,20H,1H3/b14-11-
InChIKeyRREIXDCDNGYOQR-KAMYIIQDSA-N
XLogP4.85
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.74
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloroanilino)-2-(4-fluorophenyl)but-2-enenitrile?
The IUPAC name of (E)-3-(2-chloroanilino)-2-(4-fluorophenyl)but-2-enenitrile (CID 135080029) is (E)-3-(2-chloroanilino)-2-(4-fluorophenyl)but-2-enenitrile.
What is the SMILES notation for (E)-3-(2-chloroanilino)-2-(4-fluorophenyl)but-2-enenitrile?
The canonical SMILES for (E)-3-(2-chloroanilino)-2-(4-fluorophenyl)but-2-enenitrile is C/C(Nc1ccccc1Cl)=C(\C#N)c1ccc(F)cc1.
What is the InChIKey of (E)-3-(2-chloroanilino)-2-(4-fluorophenyl)but-2-enenitrile?
The InChIKey is RREIXDCDNGYOQR-KAMYIIQDSA-N. The full InChI is InChI=1S/C16H12ClFN2/c1-11(20-16-5-3-2-4-15(16)17)14(10-19)12-6-8-13(18)9-7-12/h2-9,20H,1H3/b14-11-.
What are the key properties of (E)-3-(2-chloroanilino)-2-(4-fluorophenyl)but-2-enenitrile?
(E)-3-(2-chloroanilino)-2-(4-fluorophenyl)but-2-enenitrile has a molecular weight of 286.74 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloroanilino)-2-(4-fluorophenyl)but-2-enenitrile is sourced from PubChem (CID 135080029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).