(2E)-4-chloro-2-[(4-fluorophenyl)-piperidin-1-ylmethylidene]-3-oxobutanenitrile

C16H16ClFN2O — CID 2095696

IUPAC(2E)-4-chloro-2-[(4-fluorophenyl)-piperidin-1-ylmethylidene]-3-oxobutanenitrile
SMILESN#C/C(C(=O)CCl)=C(/c1ccc(F)cc1)N1CCCCC1
InChIInChI=1S/C16H16ClFN2O/c17-10-15(21)14(11-19)16(20-8-2-1-3-9-20)12-4-6-13(18)7-5-12/h4-7H,1-3,8-10H2/b16-14+
InChIKeyHUSGFJHUXRSKST-JQIJEIRASA-N
MW306.77 g/mol
LogP3.35
Rot. Bonds4

About (2E)-4-chloro-2-[(4-fluorophenyl)-piperidin-1-ylmethylidene]-3-oxobutanenitrile

(2E)-4-chloro-2-[(4-fluorophenyl)-piperidin-1-ylmethylidene]-3-oxobutanenitrile (PubChem CID 2095696) has the molecular formula C16H16ClFN2O and a molecular weight of 306.77 g/mol. Its IUPAC name is (2E)-4-chloro-2-[(4-fluorophenyl)-piperidin-1-ylmethylidene]-3-oxobutanenitrile.

Molecular Properties

Compound Name(2E)-4-chloro-2-[(4-fluorophenyl)-piperidin-1-ylmethylidene]-3-oxobutanenitrile
PubChem CID2095696
Molecular FormulaC16H16ClFN2O
Molecular Weight306.77 g/mol
Exact Mass306.09
IUPAC Name(2E)-4-chloro-2-[(4-fluorophenyl)-piperidin-1-ylmethylidene]-3-oxobutanenitrile
SMILESN#C/C(C(=O)CCl)=C(/c1ccc(F)cc1)N1CCCCC1
InChIInChI=1S/C16H16ClFN2O/c17-10-15(21)14(11-19)16(20-8-2-1-3-9-20)12-4-6-13(18)7-5-12/h4-7H,1-3,8-10H2/b16-14+
InChIKeyHUSGFJHUXRSKST-JQIJEIRASA-N
XLogP3.35
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-4-chloro-2-[(4-fluorophenyl)-piperidin-1-ylmethylidene]-3-oxobutanenitrile?
The IUPAC name of (2E)-4-chloro-2-[(4-fluorophenyl)-piperidin-1-ylmethylidene]-3-oxobutanenitrile (CID 2095696) is (2E)-4-chloro-2-[(4-fluorophenyl)-piperidin-1-ylmethylidene]-3-oxobutanenitrile.
What is the SMILES notation for (2E)-4-chloro-2-[(4-fluorophenyl)-piperidin-1-ylmethylidene]-3-oxobutanenitrile?
The canonical SMILES for (2E)-4-chloro-2-[(4-fluorophenyl)-piperidin-1-ylmethylidene]-3-oxobutanenitrile is N#C/C(C(=O)CCl)=C(/c1ccc(F)cc1)N1CCCCC1.
What is the InChIKey of (2E)-4-chloro-2-[(4-fluorophenyl)-piperidin-1-ylmethylidene]-3-oxobutanenitrile?
The InChIKey is HUSGFJHUXRSKST-JQIJEIRASA-N. The full InChI is InChI=1S/C16H16ClFN2O/c17-10-15(21)14(11-19)16(20-8-2-1-3-9-20)12-4-6-13(18)7-5-12/h4-7H,1-3,8-10H2/b16-14+.
What are the key properties of (2E)-4-chloro-2-[(4-fluorophenyl)-piperidin-1-ylmethylidene]-3-oxobutanenitrile?
(2E)-4-chloro-2-[(4-fluorophenyl)-piperidin-1-ylmethylidene]-3-oxobutanenitrile has a molecular weight of 306.77 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-chloro-2-[(4-fluorophenyl)-piperidin-1-ylmethylidene]-3-oxobutanenitrile is sourced from PubChem (CID 2095696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).