7-[2-(4-ethylcyclohexyl)-1,2-difluoroethenyl]-1,2,8-trifluoro-3-pentylnaphthalene

C25H29F5 — CID 139863655

IUPAC7-[2-(4-ethylcyclohexyl)-1,2-difluoroethenyl]-1,2,8-trifluoro-3-pentylnaphthalene
SMILESCCCCCc1cc2ccc(C(F)=C(F)C3CCC(CC)CC3)c(F)c2c(F)c1F
InChIInChI=1S/C25H29F5/c1-3-5-6-7-18-14-17-12-13-19(23(28)20(17)25(30)22(18)27)24(29)21(26)16-10-8-15(4-2)9-11-16/h12-16H,3-11H2,1-2H3
InChIKeyRJSZVFMZRXVICB-UHFFFAOYSA-N
MW424.50 g/mol
LogP8.81
Rot. Bonds7

About 7-[2-(4-ethylcyclohexyl)-1,2-difluoroethenyl]-1,2,8-trifluoro-3-pentylnaphthalene

7-[2-(4-ethylcyclohexyl)-1,2-difluoroethenyl]-1,2,8-trifluoro-3-pentylnaphthalene (PubChem CID 139863655) has the molecular formula C25H29F5 and a molecular weight of 424.50 g/mol. Its IUPAC name is 7-[2-(4-ethylcyclohexyl)-1,2-difluoroethenyl]-1,2,8-trifluoro-3-pentylnaphthalene.

Molecular Properties

Compound Name7-[2-(4-ethylcyclohexyl)-1,2-difluoroethenyl]-1,2,8-trifluoro-3-pentylnaphthalene
PubChem CID139863655
Molecular FormulaC25H29F5
Molecular Weight424.50 g/mol
Exact Mass424.22
IUPAC Name7-[2-(4-ethylcyclohexyl)-1,2-difluoroethenyl]-1,2,8-trifluoro-3-pentylnaphthalene
SMILESCCCCCc1cc2ccc(C(F)=C(F)C3CCC(CC)CC3)c(F)c2c(F)c1F
InChIInChI=1S/C25H29F5/c1-3-5-6-7-18-14-17-12-13-19(23(28)20(17)25(30)22(18)27)24(29)21(26)16-10-8-15(4-2)9-11-16/h12-16H,3-11H2,1-2H3
InChIKeyRJSZVFMZRXVICB-UHFFFAOYSA-N
XLogP8.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-ethylcyclohexyl)-1,2-difluoroethenyl]-1,2,8-trifluoro-3-pentylnaphthalene?
The IUPAC name of 7-[2-(4-ethylcyclohexyl)-1,2-difluoroethenyl]-1,2,8-trifluoro-3-pentylnaphthalene (CID 139863655) is 7-[2-(4-ethylcyclohexyl)-1,2-difluoroethenyl]-1,2,8-trifluoro-3-pentylnaphthalene.
What is the SMILES notation for 7-[2-(4-ethylcyclohexyl)-1,2-difluoroethenyl]-1,2,8-trifluoro-3-pentylnaphthalene?
The canonical SMILES for 7-[2-(4-ethylcyclohexyl)-1,2-difluoroethenyl]-1,2,8-trifluoro-3-pentylnaphthalene is CCCCCc1cc2ccc(C(F)=C(F)C3CCC(CC)CC3)c(F)c2c(F)c1F.
What is the InChIKey of 7-[2-(4-ethylcyclohexyl)-1,2-difluoroethenyl]-1,2,8-trifluoro-3-pentylnaphthalene?
The InChIKey is RJSZVFMZRXVICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F5/c1-3-5-6-7-18-14-17-12-13-19(23(28)20(17)25(30)22(18)27)24(29)21(26)16-10-8-15(4-2)9-11-16/h12-16H,3-11H2,1-2H3.
What are the key properties of 7-[2-(4-ethylcyclohexyl)-1,2-difluoroethenyl]-1,2,8-trifluoro-3-pentylnaphthalene?
7-[2-(4-ethylcyclohexyl)-1,2-difluoroethenyl]-1,2,8-trifluoro-3-pentylnaphthalene has a molecular weight of 424.50 g/mol, XLogP of 8.81, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-ethylcyclohexyl)-1,2-difluoroethenyl]-1,2,8-trifluoro-3-pentylnaphthalene is sourced from PubChem (CID 139863655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).