2-[2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-5-pentylpyridine

C31H46FN — CID 57072579

IUPAC2-[2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-5-pentylpyridine
SMILESCCCCCCCC1CCC(CCc2ccc(-c3ccc(CCCCC)cn3)c(F)c2)CC1
InChIInChI=1S/C31H46FN/c1-3-5-7-8-10-11-25-13-15-26(16-14-25)17-18-27-19-21-29(30(32)23-27)31-22-20-28(24-33-31)12-9-6-4-2/h19-26H,3-18H2,1-2H3
InChIKeyAWWUOILTABECBU-UHFFFAOYSA-N
MW451.71 g/mol
LogP9.72
Rot. Bonds14

About 2-[2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-5-pentylpyridine

2-[2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-5-pentylpyridine (PubChem CID 57072579) has the molecular formula C31H46FN and a molecular weight of 451.71 g/mol. Its IUPAC name is 2-[2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-5-pentylpyridine.

Molecular Properties

Compound Name2-[2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-5-pentylpyridine
PubChem CID57072579
Molecular FormulaC31H46FN
Molecular Weight451.71 g/mol
Exact Mass451.36
IUPAC Name2-[2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-5-pentylpyridine
SMILESCCCCCCCC1CCC(CCc2ccc(-c3ccc(CCCCC)cn3)c(F)c2)CC1
InChIInChI=1S/C31H46FN/c1-3-5-7-8-10-11-25-13-15-26(16-14-25)17-18-27-19-21-29(30(32)23-27)31-22-20-28(24-33-31)12-9-6-4-2/h19-26H,3-18H2,1-2H3
InChIKeyAWWUOILTABECBU-UHFFFAOYSA-N
XLogP9.72
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.71
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-butyl-2-[4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorophenyl]pyridine
CID 18638393
2-(2-fluoro-4-hexylphenyl)-5-(4-hexylcyclohexyl)pyridine
CID 19859815
3-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-6-pentylpyridazine
CID 67787858
2-(2-fluoro-4-propylphenyl)-5-(4-heptylcyclohexyl)pyridine
CID 19859688
3-[2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-hexoxypyridazine
CID 139779043
5-octyl-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyridine
CID 18609154
3-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]-6-hexylpyridazine
CID 139778933
3-[4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorophenyl]-6-hexylpyridazine
CID 139778797
3-(4-ethyl-2-fluorophenyl)-6-[2-(4-heptylcyclohexyl)ethyl]pyridazine
CID 139778517
3-[2-(4-ethylcyclohexyl)ethyl]-6-(2-fluoro-4-heptylphenyl)pyridazine
CID 139778757
3-(4-ethyl-2-fluorophenyl)-6-[2-(4-hexylcyclohexyl)ethyl]pyridazine
CID 139778979
5-hexyl-2-[4-[4-(4-pentylcyclohexyl)butyl]phenyl]pyridine
CID 154424949

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-5-pentylpyridine?
The IUPAC name of 2-[2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-5-pentylpyridine (CID 57072579) is 2-[2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-5-pentylpyridine.
What is the SMILES notation for 2-[2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-5-pentylpyridine?
The canonical SMILES for 2-[2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-5-pentylpyridine is CCCCCCCC1CCC(CCc2ccc(-c3ccc(CCCCC)cn3)c(F)c2)CC1.
What is the InChIKey of 2-[2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-5-pentylpyridine?
The InChIKey is AWWUOILTABECBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46FN/c1-3-5-7-8-10-11-25-13-15-26(16-14-25)17-18-27-19-21-29(30(32)23-27)31-22-20-28(24-33-31)12-9-6-4-2/h19-26H,3-18H2,1-2H3.
What are the key properties of 2-[2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-5-pentylpyridine?
2-[2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-5-pentylpyridine has a molecular weight of 451.71 g/mol, XLogP of 9.72, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-5-pentylpyridine is sourced from PubChem (CID 57072579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).