3-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,5,7-trifluorocyclohepta-1,3-diene

C23H33F5O — CID 134174233

IUPAC3-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,5,7-trifluorocyclohepta-1,3-diene
SMILESCCCC1CCC(C2CCC(C(F)(F)OC3=CC(F)CC(F)C(F)=C3)CC2)CC1
InChIInChI=1S/C23H33F5O/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)23(27,28)29-20-12-19(24)13-21(25)22(26)14-20/h12,14-19,21H,2-11,13H2,1H3
InChIKeyOBVBIJMSBWADFO-UHFFFAOYSA-N
MW420.51 g/mol
LogP7.83
Rot. Bonds6

About 3-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,5,7-trifluorocyclohepta-1,3-diene

3-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,5,7-trifluorocyclohepta-1,3-diene (PubChem CID 134174233) has the molecular formula C23H33F5O and a molecular weight of 420.51 g/mol. Its IUPAC name is 3-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,5,7-trifluorocyclohepta-1,3-diene.

Molecular Properties

Compound Name3-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,5,7-trifluorocyclohepta-1,3-diene
PubChem CID134174233
Molecular FormulaC23H33F5O
Molecular Weight420.51 g/mol
Exact Mass420.25
IUPAC Name3-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,5,7-trifluorocyclohepta-1,3-diene
SMILESCCCC1CCC(C2CCC(C(F)(F)OC3=CC(F)CC(F)C(F)=C3)CC2)CC1
InChIInChI=1S/C23H33F5O/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)23(27,28)29-20-12-19(24)13-21(25)22(26)14-20/h12,14-19,21H,2-11,13H2,1H3
InChIKeyOBVBIJMSBWADFO-UHFFFAOYSA-N
XLogP7.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,5,7-trifluorocyclohepta-1,3-diene?
The IUPAC name of 3-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,5,7-trifluorocyclohepta-1,3-diene (CID 134174233) is 3-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,5,7-trifluorocyclohepta-1,3-diene.
What is the SMILES notation for 3-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,5,7-trifluorocyclohepta-1,3-diene?
The canonical SMILES for 3-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,5,7-trifluorocyclohepta-1,3-diene is CCCC1CCC(C2CCC(C(F)(F)OC3=CC(F)CC(F)C(F)=C3)CC2)CC1.
What is the InChIKey of 3-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,5,7-trifluorocyclohepta-1,3-diene?
The InChIKey is OBVBIJMSBWADFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F5O/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)23(27,28)29-20-12-19(24)13-21(25)22(26)14-20/h12,14-19,21H,2-11,13H2,1H3.
What are the key properties of 3-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,5,7-trifluorocyclohepta-1,3-diene?
3-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,5,7-trifluorocyclohepta-1,3-diene has a molecular weight of 420.51 g/mol, XLogP of 7.83, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,5,7-trifluorocyclohepta-1,3-diene is sourced from PubChem (CID 134174233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).