2-[4-(3-chlorophenyl)-4-fluoropiperidin-1-yl]acetonitrile

C13H14ClFN2 — CID 122139830

IUPAC2-[4-(3-chlorophenyl)-4-fluoropiperidin-1-yl]acetonitrile
SMILESN#CCN1CCC(F)(c2cccc(Cl)c2)CC1
InChIInChI=1S/C13H14ClFN2/c14-12-3-1-2-11(10-12)13(15)4-7-17(8-5-13)9-6-16/h1-3,10H,4-5,7-9H2
InChIKeyUECQSOLOLYQNHV-UHFFFAOYSA-N
MW252.72 g/mol
LogP3.12
Rot. Bonds2

About 2-[4-(3-chlorophenyl)-4-fluoropiperidin-1-yl]acetonitrile

2-[4-(3-chlorophenyl)-4-fluoropiperidin-1-yl]acetonitrile (PubChem CID 122139830) has the molecular formula C13H14ClFN2 and a molecular weight of 252.72 g/mol. Its IUPAC name is 2-[4-(3-chlorophenyl)-4-fluoropiperidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(3-chlorophenyl)-4-fluoropiperidin-1-yl]acetonitrile
PubChem CID122139830
Molecular FormulaC13H14ClFN2
Molecular Weight252.72 g/mol
Exact Mass252.08
IUPAC Name2-[4-(3-chlorophenyl)-4-fluoropiperidin-1-yl]acetonitrile
SMILESN#CCN1CCC(F)(c2cccc(Cl)c2)CC1
InChIInChI=1S/C13H14ClFN2/c14-12-3-1-2-11(10-12)13(15)4-7-17(8-5-13)9-6-16/h1-3,10H,4-5,7-9H2
InChIKeyUECQSOLOLYQNHV-UHFFFAOYSA-N
XLogP3.12
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.72
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorophenyl)-4-fluoropiperidin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(3-chlorophenyl)-4-fluoropiperidin-1-yl]acetonitrile (CID 122139830) is 2-[4-(3-chlorophenyl)-4-fluoropiperidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(3-chlorophenyl)-4-fluoropiperidin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(3-chlorophenyl)-4-fluoropiperidin-1-yl]acetonitrile is N#CCN1CCC(F)(c2cccc(Cl)c2)CC1.
What is the InChIKey of 2-[4-(3-chlorophenyl)-4-fluoropiperidin-1-yl]acetonitrile?
The InChIKey is UECQSOLOLYQNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2/c14-12-3-1-2-11(10-12)13(15)4-7-17(8-5-13)9-6-16/h1-3,10H,4-5,7-9H2.
What are the key properties of 2-[4-(3-chlorophenyl)-4-fluoropiperidin-1-yl]acetonitrile?
2-[4-(3-chlorophenyl)-4-fluoropiperidin-1-yl]acetonitrile has a molecular weight of 252.72 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chlorophenyl)-4-fluoropiperidin-1-yl]acetonitrile is sourced from PubChem (CID 122139830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).