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

C27H33ClFN — CID 18997912

IUPAC2-(4-chloro-3-fluorophenyl)-5-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]pyridine
SMILESC=CC1CCC(C2CCC(CCc3ccc(-c4ccc(Cl)c(F)c4)nc3)CC2)CC1
InChIInChI=1S/C27H33ClFN/c1-2-19-5-10-22(11-6-19)23-12-7-20(8-13-23)3-4-21-9-16-27(30-18-21)24-14-15-25(28)26(29)17-24/h2,9,14-20,22-23H,1,3-8,10-13H2
InChIKeyYNCUYQOGEZJWEP-UHFFFAOYSA-N
MW426.02 g/mol
LogP8.27
Rot. Bonds6

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

2-(4-chloro-3-fluorophenyl)-5-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]pyridine (PubChem CID 18997912) has the molecular formula C27H33ClFN and a molecular weight of 426.02 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-5-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]pyridine.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-5-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]pyridine
PubChem CID18997912
Molecular FormulaC27H33ClFN
Molecular Weight426.02 g/mol
Exact Mass425.23
IUPAC Name2-(4-chloro-3-fluorophenyl)-5-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]pyridine
SMILESC=CC1CCC(C2CCC(CCc3ccc(-c4ccc(Cl)c(F)c4)nc3)CC2)CC1
InChIInChI=1S/C27H33ClFN/c1-2-19-5-10-22(11-6-19)23-12-7-20(8-13-23)3-4-21-9-16-27(30-18-21)24-14-15-25(28)26(29)17-24/h2,9,14-20,22-23H,1,3-8,10-13H2
InChIKeyYNCUYQOGEZJWEP-UHFFFAOYSA-N
XLogP8.27
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.02
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-5-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]pyridine?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-5-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]pyridine (CID 18997912) is 2-(4-chloro-3-fluorophenyl)-5-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]pyridine.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-5-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]pyridine?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-5-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]pyridine is C=CC1CCC(C2CCC(CCc3ccc(-c4ccc(Cl)c(F)c4)nc3)CC2)CC1.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-5-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]pyridine?
The InChIKey is YNCUYQOGEZJWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClFN/c1-2-19-5-10-22(11-6-19)23-12-7-20(8-13-23)3-4-21-9-16-27(30-18-21)24-14-15-25(28)26(29)17-24/h2,9,14-20,22-23H,1,3-8,10-13H2.
What are the key properties of 2-(4-chloro-3-fluorophenyl)-5-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]pyridine?
2-(4-chloro-3-fluorophenyl)-5-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]pyridine has a molecular weight of 426.02 g/mol, XLogP of 8.27, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenyl)-5-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]pyridine is sourced from PubChem (CID 18997912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).