2-(4-but-3-enylcyclohexyl)-6-ethyl-1-fluoronaphthalene

C22H27F — CID 139861557

IUPAC2-(4-but-3-enylcyclohexyl)-6-ethyl-1-fluoronaphthalene
SMILESC=CCCC1CCC(c2ccc3cc(CC)ccc3c2F)CC1
InChIInChI=1S/C22H27F/c1-3-5-6-17-7-10-18(11-8-17)20-14-12-19-15-16(4-2)9-13-21(19)22(20)23/h3,9,12-15,17-18H,1,4-8,10-11H2,2H3
InChIKeyXFAGLMPIEFYLNN-UHFFFAOYSA-N
MW310.46 g/mol
LogP6.78
Rot. Bonds5

About 2-(4-but-3-enylcyclohexyl)-6-ethyl-1-fluoronaphthalene

2-(4-but-3-enylcyclohexyl)-6-ethyl-1-fluoronaphthalene (PubChem CID 139861557) has the molecular formula C22H27F and a molecular weight of 310.46 g/mol. Its IUPAC name is 2-(4-but-3-enylcyclohexyl)-6-ethyl-1-fluoronaphthalene.

Molecular Properties

Compound Name2-(4-but-3-enylcyclohexyl)-6-ethyl-1-fluoronaphthalene
PubChem CID139861557
Molecular FormulaC22H27F
Molecular Weight310.46 g/mol
Exact Mass310.21
IUPAC Name2-(4-but-3-enylcyclohexyl)-6-ethyl-1-fluoronaphthalene
SMILESC=CCCC1CCC(c2ccc3cc(CC)ccc3c2F)CC1
InChIInChI=1S/C22H27F/c1-3-5-6-17-7-10-18(11-8-17)20-14-12-19-15-16(4-2)9-13-21(19)22(20)23/h3,9,12-15,17-18H,1,4-8,10-11H2,2H3
InChIKeyXFAGLMPIEFYLNN-UHFFFAOYSA-N
XLogP6.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.46
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

6-but-3-enyl-2-(4-but-3-enylcyclohexyl)-1-fluoronaphthalene
CID 139863366
2-(4-but-3-enylcyclohexyl)-1-fluoro-6-pentylnaphthalene
CID 139863041
2-(4-but-3-enylcyclohexyl)-1-fluoro-6-[(E)-pent-3-enyl]naphthalene
CID 139861022
2-[4-[2-(4-ethenylcyclohexyl)ethyl]cyclohexyl]-1-fluoro-6-propylnaphthalene
CID 139862821
2-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1-fluoro-6-prop-2-enoxynaphthalene
CID 139860510
3-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-7-ethyl-1,2-difluoronaphthalene
CID 139863740
2-(6-but-3-enyl-1,2,3,4-tetrahydronaphthalen-2-yl)-6-ethyl-1-fluoronaphthalene
CID 139848411
3-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2-difluoro-7-propylnaphthalene
CID 139863228
1-fluoro-2-(4-pentylcyclohexyl)-6-prop-2-enoxynaphthalene
CID 139862915
6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-(4-hexylcyclohexyl)naphthalene
CID 139876622
1-(4-but-3-enylcyclohexyl)-2,3-difluorobenzene
CID 134365637
3-[4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexyl]-7-ethoxy-1,2-difluoronaphthalene
CID 139862345

Frequently Asked Questions

What is the IUPAC name of 2-(4-but-3-enylcyclohexyl)-6-ethyl-1-fluoronaphthalene?
The IUPAC name of 2-(4-but-3-enylcyclohexyl)-6-ethyl-1-fluoronaphthalene (CID 139861557) is 2-(4-but-3-enylcyclohexyl)-6-ethyl-1-fluoronaphthalene.
What is the SMILES notation for 2-(4-but-3-enylcyclohexyl)-6-ethyl-1-fluoronaphthalene?
The canonical SMILES for 2-(4-but-3-enylcyclohexyl)-6-ethyl-1-fluoronaphthalene is C=CCCC1CCC(c2ccc3cc(CC)ccc3c2F)CC1.
What is the InChIKey of 2-(4-but-3-enylcyclohexyl)-6-ethyl-1-fluoronaphthalene?
The InChIKey is XFAGLMPIEFYLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F/c1-3-5-6-17-7-10-18(11-8-17)20-14-12-19-15-16(4-2)9-13-21(19)22(20)23/h3,9,12-15,17-18H,1,4-8,10-11H2,2H3.
What are the key properties of 2-(4-but-3-enylcyclohexyl)-6-ethyl-1-fluoronaphthalene?
2-(4-but-3-enylcyclohexyl)-6-ethyl-1-fluoronaphthalene has a molecular weight of 310.46 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-but-3-enylcyclohexyl)-6-ethyl-1-fluoronaphthalene is sourced from PubChem (CID 139861557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).