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

C29H31F3 — CID 139861073

IUPAC3-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]-1,2,8-trifluoro-7-propylnaphthalene
SMILESC=CC1CCC(CCc2ccc(-c3cc4ccc(CCC)c(F)c4c(F)c3F)cc2)CC1
InChIInChI=1S/C29H31F3/c1-3-5-23-16-17-24-18-25(28(31)29(32)26(24)27(23)30)22-14-12-21(13-15-22)11-10-20-8-6-19(4-2)7-9-20/h4,12-20H,2-3,5-11H2,1H3
InChIKeyXQFOVKHENMDHFS-UHFFFAOYSA-N
MW436.56 g/mol
LogP8.80
Rot. Bonds7

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

3-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]-1,2,8-trifluoro-7-propylnaphthalene (PubChem CID 139861073) has the molecular formula C29H31F3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 3-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]-1,2,8-trifluoro-7-propylnaphthalene.

Molecular Properties

Compound Name3-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]-1,2,8-trifluoro-7-propylnaphthalene
PubChem CID139861073
Molecular FormulaC29H31F3
Molecular Weight436.56 g/mol
Exact Mass436.24
IUPAC Name3-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]-1,2,8-trifluoro-7-propylnaphthalene
SMILESC=CC1CCC(CCc2ccc(-c3cc4ccc(CCC)c(F)c4c(F)c3F)cc2)CC1
InChIInChI=1S/C29H31F3/c1-3-5-23-16-17-24-18-25(28(31)29(32)26(24)27(23)30)22-14-12-21(13-15-22)11-10-20-8-6-19(4-2)7-9-20/h4,12-20H,2-3,5-11H2,1H3
InChIKeyXQFOVKHENMDHFS-UHFFFAOYSA-N
XLogP8.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 58.80
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

1,2,8-trifluoro-3-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]-7-propylnaphthalene
CID 139863615
7-ethenyl-3-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]-1,2,8-trifluoronaphthalene
CID 139862731
3-[4-(4-ethenylcyclohexyl)phenyl]-1,2,8-trifluoro-7-propylnaphthalene
CID 139863852
1,2,8-trifluoro-3-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]-7-pentylnaphthalene
CID 139861400
3-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-1,2,8-trifluoro-7-[(E)-pent-3-enyl]naphthalene
CID 139861346
1,2,8-trifluoro-3-(4-pentylphenyl)-7-propylnaphthalene
CID 139864133
7-but-3-enyl-3-(4-but-3-enylphenyl)-1,2,8-trifluoronaphthalene
CID 139861232
1,2,8-trifluoro-3-[4-(4-pentylcyclohexyl)phenyl]-7-propylnaphthalene
CID 139860768
2,3-difluoro-1-[2-fluoro-4-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]phenyl]-4-propylbenzene
CID 154607322
6-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-1-fluoro-2-propylnaphthalene
CID 139861143
3-[4-(4-ethylcyclohexyl)phenyl]-1,2,8-trifluoro-7-propylnaphthalene
CID 139862117
1-[2-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-2,3-difluoro-4-propylbenzene
CID 154607349

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]-1,2,8-trifluoro-7-propylnaphthalene?
The IUPAC name of 3-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]-1,2,8-trifluoro-7-propylnaphthalene (CID 139861073) is 3-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]-1,2,8-trifluoro-7-propylnaphthalene.
What is the SMILES notation for 3-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]-1,2,8-trifluoro-7-propylnaphthalene?
The canonical SMILES for 3-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]-1,2,8-trifluoro-7-propylnaphthalene is C=CC1CCC(CCc2ccc(-c3cc4ccc(CCC)c(F)c4c(F)c3F)cc2)CC1.
What is the InChIKey of 3-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]-1,2,8-trifluoro-7-propylnaphthalene?
The InChIKey is XQFOVKHENMDHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3/c1-3-5-23-16-17-24-18-25(28(31)29(32)26(24)27(23)30)22-14-12-21(13-15-22)11-10-20-8-6-19(4-2)7-9-20/h4,12-20H,2-3,5-11H2,1H3.
What are the key properties of 3-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]-1,2,8-trifluoro-7-propylnaphthalene?
3-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]-1,2,8-trifluoro-7-propylnaphthalene has a molecular weight of 436.56 g/mol, XLogP of 8.80, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]-1,2,8-trifluoro-7-propylnaphthalene is sourced from PubChem (CID 139861073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).