5-[2-[4-[(E)-2-chloroethenyl]cyclohexyl]ethyl]-2-(4-chloro-3-fluorophenyl)pyridine

C21H22Cl2FN — CID 18656607

IUPAC5-[2-[4-[(E)-2-chloroethenyl]cyclohexyl]ethyl]-2-(4-chloro-3-fluorophenyl)pyridine
SMILESFc1cc(-c2ccc(CCC3CCC(/C=C/Cl)CC3)cn2)ccc1Cl
InChIInChI=1S/C21H22Cl2FN/c22-12-11-16-3-1-15(2-4-16)5-6-17-7-10-21(25-14-17)18-8-9-19(23)20(24)13-18/h7-16H,1-6H2/b12-11+
InChIKeyKBGGERFYAVDTJB-VAWYXSNFSA-N
MW378.32 g/mol
LogP7.03
Rot. Bonds5

About 5-[2-[4-[(E)-2-chloroethenyl]cyclohexyl]ethyl]-2-(4-chloro-3-fluorophenyl)pyridine

5-[2-[4-[(E)-2-chloroethenyl]cyclohexyl]ethyl]-2-(4-chloro-3-fluorophenyl)pyridine (PubChem CID 18656607) has the molecular formula C21H22Cl2FN and a molecular weight of 378.32 g/mol. Its IUPAC name is 5-[2-[4-[(E)-2-chloroethenyl]cyclohexyl]ethyl]-2-(4-chloro-3-fluorophenyl)pyridine.

Molecular Properties

Compound Name5-[2-[4-[(E)-2-chloroethenyl]cyclohexyl]ethyl]-2-(4-chloro-3-fluorophenyl)pyridine
PubChem CID18656607
Molecular FormulaC21H22Cl2FN
Molecular Weight378.32 g/mol
Exact Mass377.11
IUPAC Name5-[2-[4-[(E)-2-chloroethenyl]cyclohexyl]ethyl]-2-(4-chloro-3-fluorophenyl)pyridine
SMILESFc1cc(-c2ccc(CCC3CCC(/C=C/Cl)CC3)cn2)ccc1Cl
InChIInChI=1S/C21H22Cl2FN/c22-12-11-16-3-1-15(2-4-16)5-6-17-7-10-21(25-14-17)18-8-9-19(23)20(24)13-18/h7-16H,1-6H2/b12-11+
InChIKeyKBGGERFYAVDTJB-VAWYXSNFSA-N
XLogP7.03
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.32
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(E)-2-chloroethenyl]cyclohexyl]ethyl]-2-(4-chloro-3-fluorophenyl)pyridine?
The IUPAC name of 5-[2-[4-[(E)-2-chloroethenyl]cyclohexyl]ethyl]-2-(4-chloro-3-fluorophenyl)pyridine (CID 18656607) is 5-[2-[4-[(E)-2-chloroethenyl]cyclohexyl]ethyl]-2-(4-chloro-3-fluorophenyl)pyridine.
What is the SMILES notation for 5-[2-[4-[(E)-2-chloroethenyl]cyclohexyl]ethyl]-2-(4-chloro-3-fluorophenyl)pyridine?
The canonical SMILES for 5-[2-[4-[(E)-2-chloroethenyl]cyclohexyl]ethyl]-2-(4-chloro-3-fluorophenyl)pyridine is Fc1cc(-c2ccc(CCC3CCC(/C=C/Cl)CC3)cn2)ccc1Cl.
What is the InChIKey of 5-[2-[4-[(E)-2-chloroethenyl]cyclohexyl]ethyl]-2-(4-chloro-3-fluorophenyl)pyridine?
The InChIKey is KBGGERFYAVDTJB-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H22Cl2FN/c22-12-11-16-3-1-15(2-4-16)5-6-17-7-10-21(25-14-17)18-8-9-19(23)20(24)13-18/h7-16H,1-6H2/b12-11+.
What are the key properties of 5-[2-[4-[(E)-2-chloroethenyl]cyclohexyl]ethyl]-2-(4-chloro-3-fluorophenyl)pyridine?
5-[2-[4-[(E)-2-chloroethenyl]cyclohexyl]ethyl]-2-(4-chloro-3-fluorophenyl)pyridine has a molecular weight of 378.32 g/mol, XLogP of 7.03, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(E)-2-chloroethenyl]cyclohexyl]ethyl]-2-(4-chloro-3-fluorophenyl)pyridine is sourced from PubChem (CID 18656607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).