2-(4-but-3-enylcyclohexyl)-1-fluoro-6-pentylnaphthalene

C25H33F — CID 139863041

IUPAC2-(4-but-3-enylcyclohexyl)-1-fluoro-6-pentylnaphthalene
SMILESC=CCCC1CCC(c2ccc3cc(CCCCC)ccc3c2F)CC1
InChIInChI=1S/C25H33F/c1-3-5-7-9-20-12-16-24-22(18-20)15-17-23(25(24)26)21-13-10-19(11-14-21)8-6-4-2/h4,12,15-19,21H,2-3,5-11,13-14H2,1H3
InChIKeyPPFHXJXHPCFLCR-UHFFFAOYSA-N
MW352.54 g/mol
LogP7.95
Rot. Bonds8

About 2-(4-but-3-enylcyclohexyl)-1-fluoro-6-pentylnaphthalene

2-(4-but-3-enylcyclohexyl)-1-fluoro-6-pentylnaphthalene (PubChem CID 139863041) has the molecular formula C25H33F and a molecular weight of 352.54 g/mol. Its IUPAC name is 2-(4-but-3-enylcyclohexyl)-1-fluoro-6-pentylnaphthalene.

Molecular Properties

Compound Name2-(4-but-3-enylcyclohexyl)-1-fluoro-6-pentylnaphthalene
PubChem CID139863041
Molecular FormulaC25H33F
Molecular Weight352.54 g/mol
Exact Mass352.26
IUPAC Name2-(4-but-3-enylcyclohexyl)-1-fluoro-6-pentylnaphthalene
SMILESC=CCCC1CCC(c2ccc3cc(CCCCC)ccc3c2F)CC1
InChIInChI=1S/C25H33F/c1-3-5-7-9-20-12-16-24-22(18-20)15-17-23(25(24)26)21-13-10-19(11-14-21)8-6-4-2/h4,12,15-19,21H,2-3,5-11,13-14H2,1H3
InChIKeyPPFHXJXHPCFLCR-UHFFFAOYSA-N
XLogP7.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.54
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-6-ethyl-1-fluoronaphthalene
CID 139861557
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
6-(4-but-3-enylcyclohexyl)-1-fluoro-2-pentylnaphthalene
CID 139860678
1-fluoro-6-[2-(4-heptylphenyl)ethynyl]-2-(4-prop-2-enylcyclohexyl)naphthalene
CID 139877507
1-fluoro-2-(4-heptylcyclohexyl)-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876198
2-[4-(4-but-3-enylcyclohexyl)phenyl]-6-pentylnaphthalene
CID 139860728
1-fluoro-2-(4-pentylcyclohexyl)-6-prop-2-enoxynaphthalene
CID 139862915
3-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2-difluoro-7-propylnaphthalene
CID 139863228
2-but-3-enyl-1-fluoro-6-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]naphthalene
CID 139862364
7-(4-but-3-enylcyclohexyl)-3-dodecyl-8-fluoroisochromen-1-one
CID 134190793

Frequently Asked Questions

What is the IUPAC name of 2-(4-but-3-enylcyclohexyl)-1-fluoro-6-pentylnaphthalene?
The IUPAC name of 2-(4-but-3-enylcyclohexyl)-1-fluoro-6-pentylnaphthalene (CID 139863041) is 2-(4-but-3-enylcyclohexyl)-1-fluoro-6-pentylnaphthalene.
What is the SMILES notation for 2-(4-but-3-enylcyclohexyl)-1-fluoro-6-pentylnaphthalene?
The canonical SMILES for 2-(4-but-3-enylcyclohexyl)-1-fluoro-6-pentylnaphthalene is C=CCCC1CCC(c2ccc3cc(CCCCC)ccc3c2F)CC1.
What is the InChIKey of 2-(4-but-3-enylcyclohexyl)-1-fluoro-6-pentylnaphthalene?
The InChIKey is PPFHXJXHPCFLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F/c1-3-5-7-9-20-12-16-24-22(18-20)15-17-23(25(24)26)21-13-10-19(11-14-21)8-6-4-2/h4,12,15-19,21H,2-3,5-11,13-14H2,1H3.
What are the key properties of 2-(4-but-3-enylcyclohexyl)-1-fluoro-6-pentylnaphthalene?
2-(4-but-3-enylcyclohexyl)-1-fluoro-6-pentylnaphthalene has a molecular weight of 352.54 g/mol, XLogP of 7.95, 8 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)-1-fluoro-6-pentylnaphthalene is sourced from PubChem (CID 139863041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).