3-[4-(4-ethenylcyclohexyl)phenyl]-1,2,8-trifluoro-7-propylnaphthalene

C27H27F3 — CID 139863852

IUPAC3-[4-(4-ethenylcyclohexyl)phenyl]-1,2,8-trifluoro-7-propylnaphthalene
SMILESC=CC1CCC(c2ccc(-c3cc4ccc(CCC)c(F)c4c(F)c3F)cc2)CC1
InChIInChI=1S/C27H27F3/c1-3-5-21-14-15-22-16-23(26(29)27(30)24(22)25(21)28)20-12-10-19(11-13-20)18-8-6-17(4-2)7-9-18/h4,10-18H,2-3,5-9H2,1H3
InChIKeyCNZIWHAGFFJBEN-UHFFFAOYSA-N
MW408.51 g/mol
LogP8.34
Rot. Bonds5

About 3-[4-(4-ethenylcyclohexyl)phenyl]-1,2,8-trifluoro-7-propylnaphthalene

3-[4-(4-ethenylcyclohexyl)phenyl]-1,2,8-trifluoro-7-propylnaphthalene (PubChem CID 139863852) has the molecular formula C27H27F3 and a molecular weight of 408.51 g/mol. Its IUPAC name is 3-[4-(4-ethenylcyclohexyl)phenyl]-1,2,8-trifluoro-7-propylnaphthalene.

Molecular Properties

Compound Name3-[4-(4-ethenylcyclohexyl)phenyl]-1,2,8-trifluoro-7-propylnaphthalene
PubChem CID139863852
Molecular FormulaC27H27F3
Molecular Weight408.51 g/mol
Exact Mass408.21
IUPAC Name3-[4-(4-ethenylcyclohexyl)phenyl]-1,2,8-trifluoro-7-propylnaphthalene
SMILESC=CC1CCC(c2ccc(-c3cc4ccc(CCC)c(F)c4c(F)c3F)cc2)CC1
InChIInChI=1S/C27H27F3/c1-3-5-21-14-15-22-16-23(26(29)27(30)24(22)25(21)28)20-12-10-19(11-13-20)18-8-6-17(4-2)7-9-18/h4,10-18H,2-3,5-9H2,1H3
InChIKeyCNZIWHAGFFJBEN-UHFFFAOYSA-N
XLogP8.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.51
LogP ≤ 58.34
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

3-[4-(4-ethylcyclohexyl)phenyl]-1,2,8-trifluoro-7-propylnaphthalene
CID 139862117
3-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]-1,2,8-trifluoro-7-propylnaphthalene
CID 139861073
1,2,8-trifluoro-3-[4-(4-pentylcyclohexyl)phenyl]-7-propylnaphthalene
CID 139860768
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-propylbenzene
CID 67737471
1-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]phenyl]-2,3-difluoro-4-pentylbenzene
CID 20621738
6-[2-[4-(4-ethenylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-propylnaphthalene
CID 139876307
1,2,8-trifluoro-3-(4-pentylphenyl)-7-propylnaphthalene
CID 139864133
6-[4-(4-ethenylcyclohexyl)phenyl]-1-fluoro-2-[(E)-pent-3-enyl]naphthalene
CID 139860851
7-but-3-enyl-3-(4-but-3-enylphenyl)-1,2,8-trifluoronaphthalene
CID 139861232
1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-pent-4-enylbenzene
CID 88998095
1-[4-(4-ethenylcyclohexyl)phenyl]-2,3-difluoro-4-propoxybenzene
CID 134358545
2-[2-[4-(4-ethenylcyclohexyl)phenyl]ethyl]-6-propylnaphthalene
CID 139861082

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-ethenylcyclohexyl)phenyl]-1,2,8-trifluoro-7-propylnaphthalene?
The IUPAC name of 3-[4-(4-ethenylcyclohexyl)phenyl]-1,2,8-trifluoro-7-propylnaphthalene (CID 139863852) is 3-[4-(4-ethenylcyclohexyl)phenyl]-1,2,8-trifluoro-7-propylnaphthalene.
What is the SMILES notation for 3-[4-(4-ethenylcyclohexyl)phenyl]-1,2,8-trifluoro-7-propylnaphthalene?
The canonical SMILES for 3-[4-(4-ethenylcyclohexyl)phenyl]-1,2,8-trifluoro-7-propylnaphthalene is C=CC1CCC(c2ccc(-c3cc4ccc(CCC)c(F)c4c(F)c3F)cc2)CC1.
What is the InChIKey of 3-[4-(4-ethenylcyclohexyl)phenyl]-1,2,8-trifluoro-7-propylnaphthalene?
The InChIKey is CNZIWHAGFFJBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3/c1-3-5-21-14-15-22-16-23(26(29)27(30)24(22)25(21)28)20-12-10-19(11-13-20)18-8-6-17(4-2)7-9-18/h4,10-18H,2-3,5-9H2,1H3.
What are the key properties of 3-[4-(4-ethenylcyclohexyl)phenyl]-1,2,8-trifluoro-7-propylnaphthalene?
3-[4-(4-ethenylcyclohexyl)phenyl]-1,2,8-trifluoro-7-propylnaphthalene has a molecular weight of 408.51 g/mol, XLogP of 8.34, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-ethenylcyclohexyl)phenyl]-1,2,8-trifluoro-7-propylnaphthalene is sourced from PubChem (CID 139863852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).