3-but-3-enyl-7-[2-(4-but-3-enylcyclohexyl)-1,2-difluoroethenyl]-1,2,8-trifluoronaphthalene

C26H27F5 — CID 139861089

IUPAC3-but-3-enyl-7-[2-(4-but-3-enylcyclohexyl)-1,2-difluoroethenyl]-1,2,8-trifluoronaphthalene
SMILESC=CCCc1cc2ccc(C(F)=C(F)C3CCC(CCC=C)CC3)c(F)c2c(F)c1F
InChIInChI=1S/C26H27F5/c1-3-5-7-16-9-11-17(12-10-16)22(27)25(30)20-14-13-18-15-19(8-6-4-2)23(28)26(31)21(18)24(20)29/h3-4,13-17H,1-2,5-12H2
InChIKeySRUMWOOXIRBFEB-UHFFFAOYSA-N
MW434.49 g/mol
LogP8.76
Rot. Bonds8

About 3-but-3-enyl-7-[2-(4-but-3-enylcyclohexyl)-1,2-difluoroethenyl]-1,2,8-trifluoronaphthalene

3-but-3-enyl-7-[2-(4-but-3-enylcyclohexyl)-1,2-difluoroethenyl]-1,2,8-trifluoronaphthalene (PubChem CID 139861089) has the molecular formula C26H27F5 and a molecular weight of 434.49 g/mol. Its IUPAC name is 3-but-3-enyl-7-[2-(4-but-3-enylcyclohexyl)-1,2-difluoroethenyl]-1,2,8-trifluoronaphthalene.

Molecular Properties

Compound Name3-but-3-enyl-7-[2-(4-but-3-enylcyclohexyl)-1,2-difluoroethenyl]-1,2,8-trifluoronaphthalene
PubChem CID139861089
Molecular FormulaC26H27F5
Molecular Weight434.49 g/mol
Exact Mass434.20
IUPAC Name3-but-3-enyl-7-[2-(4-but-3-enylcyclohexyl)-1,2-difluoroethenyl]-1,2,8-trifluoronaphthalene
SMILESC=CCCc1cc2ccc(C(F)=C(F)C3CCC(CCC=C)CC3)c(F)c2c(F)c1F
InChIInChI=1S/C26H27F5/c1-3-5-7-16-9-11-17(12-10-16)22(27)25(30)20-14-13-18-15-19(8-6-4-2)23(28)26(31)21(18)24(20)29/h3-4,13-17H,1-2,5-12H2
InChIKeySRUMWOOXIRBFEB-UHFFFAOYSA-N
XLogP8.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.49
LogP ≤ 58.76
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

7-[2-(4-ethylcyclohexyl)-1,2-difluoroethenyl]-1,2,8-trifluoro-3-pentylnaphthalene
CID 139863655
2-but-3-enyl-6-[1,2-difluoro-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethenyl]-1-fluoronaphthalene
CID 139860885
3-[1,2-difluoro-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethenyl]-1,2,8-trifluoro-7-propylnaphthalene
CID 139861546
3-[2-(4-ethylcyclohexyl)-1,2-difluoroethenyl]-1,2,8-trifluoro-7-propylnaphthalene
CID 139861492
7-ethyl-3-[2-(4-ethylcyclohexyl)-1,2-difluoroethenyl]-1,2,8-trifluoronaphthalene
CID 139861036
3-but-3-enyl-7-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-1,2-difluoronaphthalene
CID 139861848
7-(4-but-3-enylcyclohexyl)-1,2-difluoro-3-[(E)-pent-3-enyl]naphthalene
CID 139863275
7-[1,2-difluoro-2-[4-[(E)-prop-1-enyl]cyclohexyl]ethenyl]-1,2,8-trifluoro-3-[(E)-prop-1-enyl]naphthalene
CID 139863157
3-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-7-ethyl-1,2-difluoronaphthalene
CID 139863740
3-but-3-enyl-1,2,8-trifluoro-7-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 22383792
7-butoxy-3-[(E)-1,2-difluoro-2-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]ethenyl]-8-fluoroisochromen-1-one
CID 134190990
2-but-3-enyl-6-[2-(4-ethenylcyclohexyl)-1,2-difluoroethenyl]naphthalene
CID 139861561

Frequently Asked Questions

What is the IUPAC name of 3-but-3-enyl-7-[2-(4-but-3-enylcyclohexyl)-1,2-difluoroethenyl]-1,2,8-trifluoronaphthalene?
The IUPAC name of 3-but-3-enyl-7-[2-(4-but-3-enylcyclohexyl)-1,2-difluoroethenyl]-1,2,8-trifluoronaphthalene (CID 139861089) is 3-but-3-enyl-7-[2-(4-but-3-enylcyclohexyl)-1,2-difluoroethenyl]-1,2,8-trifluoronaphthalene.
What is the SMILES notation for 3-but-3-enyl-7-[2-(4-but-3-enylcyclohexyl)-1,2-difluoroethenyl]-1,2,8-trifluoronaphthalene?
The canonical SMILES for 3-but-3-enyl-7-[2-(4-but-3-enylcyclohexyl)-1,2-difluoroethenyl]-1,2,8-trifluoronaphthalene is C=CCCc1cc2ccc(C(F)=C(F)C3CCC(CCC=C)CC3)c(F)c2c(F)c1F.
What is the InChIKey of 3-but-3-enyl-7-[2-(4-but-3-enylcyclohexyl)-1,2-difluoroethenyl]-1,2,8-trifluoronaphthalene?
The InChIKey is SRUMWOOXIRBFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F5/c1-3-5-7-16-9-11-17(12-10-16)22(27)25(30)20-14-13-18-15-19(8-6-4-2)23(28)26(31)21(18)24(20)29/h3-4,13-17H,1-2,5-12H2.
What are the key properties of 3-but-3-enyl-7-[2-(4-but-3-enylcyclohexyl)-1,2-difluoroethenyl]-1,2,8-trifluoronaphthalene?
3-but-3-enyl-7-[2-(4-but-3-enylcyclohexyl)-1,2-difluoroethenyl]-1,2,8-trifluoronaphthalene has a molecular weight of 434.49 g/mol, XLogP of 8.76, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enyl-7-[2-(4-but-3-enylcyclohexyl)-1,2-difluoroethenyl]-1,2,8-trifluoronaphthalene is sourced from PubChem (CID 139861089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).