2-(3-chloro-4-fluorophenyl)-5-[4-[(E)-prop-1-enyl]cyclohexyl]pyridine

C20H21ClFN — CID 19094897

IUPAC2-(3-chloro-4-fluorophenyl)-5-[4-[(E)-prop-1-enyl]cyclohexyl]pyridine
SMILESC/C=C/C1CCC(c2ccc(-c3ccc(F)c(Cl)c3)nc2)CC1
InChIInChI=1S/C20H21ClFN/c1-2-3-14-4-6-15(7-5-14)17-9-11-20(23-13-17)16-8-10-19(22)18(21)12-16/h2-3,8-15H,4-7H2,1H3/b3-2+
InChIKeyYZVIOIWQEKFFER-NSCUHMNNSA-N
MW329.85 g/mol
LogP6.39
Rot. Bonds3

About 2-(3-chloro-4-fluorophenyl)-5-[4-[(E)-prop-1-enyl]cyclohexyl]pyridine

2-(3-chloro-4-fluorophenyl)-5-[4-[(E)-prop-1-enyl]cyclohexyl]pyridine (PubChem CID 19094897) has the molecular formula C20H21ClFN and a molecular weight of 329.85 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-5-[4-[(E)-prop-1-enyl]cyclohexyl]pyridine.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-5-[4-[(E)-prop-1-enyl]cyclohexyl]pyridine
PubChem CID19094897
Molecular FormulaC20H21ClFN
Molecular Weight329.85 g/mol
Exact Mass329.13
IUPAC Name2-(3-chloro-4-fluorophenyl)-5-[4-[(E)-prop-1-enyl]cyclohexyl]pyridine
SMILESC/C=C/C1CCC(c2ccc(-c3ccc(F)c(Cl)c3)nc2)CC1
InChIInChI=1S/C20H21ClFN/c1-2-3-14-4-6-15(7-5-14)17-9-11-20(23-13-17)16-8-10-19(22)18(21)12-16/h2-3,8-15H,4-7H2,1H3/b3-2+
InChIKeyYZVIOIWQEKFFER-NSCUHMNNSA-N
XLogP6.39
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.85
LogP ≤ 56.39
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-(3-chloro-4-fluorophenyl)-5-[4-[(E)-prop-1-enyl]cyclohexyl]pyridine?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-5-[4-[(E)-prop-1-enyl]cyclohexyl]pyridine (CID 19094897) is 2-(3-chloro-4-fluorophenyl)-5-[4-[(E)-prop-1-enyl]cyclohexyl]pyridine.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-5-[4-[(E)-prop-1-enyl]cyclohexyl]pyridine?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-5-[4-[(E)-prop-1-enyl]cyclohexyl]pyridine is C/C=C/C1CCC(c2ccc(-c3ccc(F)c(Cl)c3)nc2)CC1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-5-[4-[(E)-prop-1-enyl]cyclohexyl]pyridine?
The InChIKey is YZVIOIWQEKFFER-NSCUHMNNSA-N. The full InChI is InChI=1S/C20H21ClFN/c1-2-3-14-4-6-15(7-5-14)17-9-11-20(23-13-17)16-8-10-19(22)18(21)12-16/h2-3,8-15H,4-7H2,1H3/b3-2+.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-5-[4-[(E)-prop-1-enyl]cyclohexyl]pyridine?
2-(3-chloro-4-fluorophenyl)-5-[4-[(E)-prop-1-enyl]cyclohexyl]pyridine has a molecular weight of 329.85 g/mol, XLogP of 6.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-5-[4-[(E)-prop-1-enyl]cyclohexyl]pyridine is sourced from PubChem (CID 19094897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).