2-[1-(3-chloro-4-fluorophenyl)piperidin-2-yl]acetonitrile

C13H14ClFN2 — CID 117028211

IUPAC2-[1-(3-chloro-4-fluorophenyl)piperidin-2-yl]acetonitrile
SMILESN#CCC1CCCCN1c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H14ClFN2/c14-12-9-11(4-5-13(12)15)17-8-2-1-3-10(17)6-7-16/h4-5,9-10H,1-3,6,8H2
InChIKeyOPSWVTJOOFCGKY-UHFFFAOYSA-N
MW252.72 g/mol
LogP3.75
Rot. Bonds2

About 2-[1-(3-chloro-4-fluorophenyl)piperidin-2-yl]acetonitrile

2-[1-(3-chloro-4-fluorophenyl)piperidin-2-yl]acetonitrile (PubChem CID 117028211) has the molecular formula C13H14ClFN2 and a molecular weight of 252.72 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-fluorophenyl)piperidin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(3-chloro-4-fluorophenyl)piperidin-2-yl]acetonitrile
PubChem CID117028211
Molecular FormulaC13H14ClFN2
Molecular Weight252.72 g/mol
Exact Mass252.08
IUPAC Name2-[1-(3-chloro-4-fluorophenyl)piperidin-2-yl]acetonitrile
SMILESN#CCC1CCCCN1c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H14ClFN2/c14-12-9-11(4-5-13(12)15)17-8-2-1-3-10(17)6-7-16/h4-5,9-10H,1-3,6,8H2
InChIKeyOPSWVTJOOFCGKY-UHFFFAOYSA-N
XLogP3.75
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 ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-4-fluorophenyl)piperidin-2-yl]acetonitrile?
The IUPAC name of 2-[1-(3-chloro-4-fluorophenyl)piperidin-2-yl]acetonitrile (CID 117028211) is 2-[1-(3-chloro-4-fluorophenyl)piperidin-2-yl]acetonitrile.
What is the SMILES notation for 2-[1-(3-chloro-4-fluorophenyl)piperidin-2-yl]acetonitrile?
The canonical SMILES for 2-[1-(3-chloro-4-fluorophenyl)piperidin-2-yl]acetonitrile is N#CCC1CCCCN1c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[1-(3-chloro-4-fluorophenyl)piperidin-2-yl]acetonitrile?
The InChIKey is OPSWVTJOOFCGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2/c14-12-9-11(4-5-13(12)15)17-8-2-1-3-10(17)6-7-16/h4-5,9-10H,1-3,6,8H2.
What are the key properties of 2-[1-(3-chloro-4-fluorophenyl)piperidin-2-yl]acetonitrile?
2-[1-(3-chloro-4-fluorophenyl)piperidin-2-yl]acetonitrile has a molecular weight of 252.72 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-4-fluorophenyl)piperidin-2-yl]acetonitrile is sourced from PubChem (CID 117028211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).