5-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]-2,3,7-trifluorocyclohepta-1,3,5-triene

C24H33F5 — CID 134174298

IUPAC5-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]-2,3,7-trifluorocyclohepta-1,3,5-triene
SMILESCCCC1CCC(C2CCC(C(F)(F)CC3=CC(F)C=C(F)C(F)=C3)CC2)CC1
InChIInChI=1S/C24H33F5/c1-2-3-16-4-6-18(7-5-16)19-8-10-20(11-9-19)24(28,29)15-17-12-21(25)14-23(27)22(26)13-17/h12-14,16,18-21H,2-11,15H2,1H3
InChIKeyUNNHJPJQBJMVBI-UHFFFAOYSA-N
MW416.52 g/mol
LogP8.41
Rot. Bonds6

About 5-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]-2,3,7-trifluorocyclohepta-1,3,5-triene

5-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]-2,3,7-trifluorocyclohepta-1,3,5-triene (PubChem CID 134174298) has the molecular formula C24H33F5 and a molecular weight of 416.52 g/mol. Its IUPAC name is 5-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]-2,3,7-trifluorocyclohepta-1,3,5-triene.

Molecular Properties

Compound Name5-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]-2,3,7-trifluorocyclohepta-1,3,5-triene
PubChem CID134174298
Molecular FormulaC24H33F5
Molecular Weight416.52 g/mol
Exact Mass416.25
IUPAC Name5-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]-2,3,7-trifluorocyclohepta-1,3,5-triene
SMILESCCCC1CCC(C2CCC(C(F)(F)CC3=CC(F)C=C(F)C(F)=C3)CC2)CC1
InChIInChI=1S/C24H33F5/c1-2-3-16-4-6-18(7-5-16)19-8-10-20(11-9-19)24(28,29)15-17-12-21(25)14-23(27)22(26)13-17/h12-14,16,18-21H,2-11,15H2,1H3
InChIKeyUNNHJPJQBJMVBI-UHFFFAOYSA-N
XLogP8.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-chloro-4-[4-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]-2-fluorobenzene
CID 18344083
2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexa-2,4-dien-1-one
CID 163558622
1-(difluoromethoxy)-4-[4-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]-2-fluorobenzene
CID 18344100
2-[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,1-difluoroethyl]cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane
CID 18344165
4,5,6-trifluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]-1H-indene
CID 141089582
2-(difluoromethoxy)-5-[2,2-difluoro-2-(4-propylcyclohexyl)ethyl]-1,3-difluorobenzene
CID 18344238
N-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methyl]methanimine
CID 126626393
1-propyl-4-[4-(2,2,2-trifluoroethyl)cyclohexyl]cyclohexane
CID 11173805
1-[4-(2-fluoroethyl)cyclohexyl]-4-(4-propylcyclohexyl)cyclohexane
CID 18344057
1-(2-fluoroethyl)-4-(4-propylcyclohexyl)cyclohexane
CID 18344046
1-(3,4-difluorophenyl)-4-[2,2-difluoro-2-(4-propylcyclohexyl)ethyl]-2-fluorobenzene
CID 18343984
5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,3-difluoro-2-methylbenzene;ethane
CID 144714424

Frequently Asked Questions

What is the IUPAC name of 5-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]-2,3,7-trifluorocyclohepta-1,3,5-triene?
The IUPAC name of 5-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]-2,3,7-trifluorocyclohepta-1,3,5-triene (CID 134174298) is 5-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]-2,3,7-trifluorocyclohepta-1,3,5-triene.
What is the SMILES notation for 5-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]-2,3,7-trifluorocyclohepta-1,3,5-triene?
The canonical SMILES for 5-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]-2,3,7-trifluorocyclohepta-1,3,5-triene is CCCC1CCC(C2CCC(C(F)(F)CC3=CC(F)C=C(F)C(F)=C3)CC2)CC1.
What is the InChIKey of 5-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]-2,3,7-trifluorocyclohepta-1,3,5-triene?
The InChIKey is UNNHJPJQBJMVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F5/c1-2-3-16-4-6-18(7-5-16)19-8-10-20(11-9-19)24(28,29)15-17-12-21(25)14-23(27)22(26)13-17/h12-14,16,18-21H,2-11,15H2,1H3.
What are the key properties of 5-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]-2,3,7-trifluorocyclohepta-1,3,5-triene?
5-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]-2,3,7-trifluorocyclohepta-1,3,5-triene has a molecular weight of 416.52 g/mol, XLogP of 8.41, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]-2,3,7-trifluorocyclohepta-1,3,5-triene is sourced from PubChem (CID 134174298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).