1-(3-propylcyclopentyl)-4-[4-(trifluoromethoxy)cyclohexyl]cyclohexane

C21H35F3O — CID 58555819

IUPAC1-(3-propylcyclopentyl)-4-[4-(trifluoromethoxy)cyclohexyl]cyclohexane
SMILESCCCC1CCC(C2CCC(C3CCC(OC(F)(F)F)CC3)CC2)C1
InChIInChI=1S/C21H35F3O/c1-2-3-15-4-5-19(14-15)18-8-6-16(7-9-18)17-10-12-20(13-11-17)25-21(22,23)24/h15-20H,2-14H2,1H3
InChIKeyKMADQYIEXRVIHI-UHFFFAOYSA-N
MW360.50 g/mol
LogP7.10
Rot. Bonds5

About 1-(3-propylcyclopentyl)-4-[4-(trifluoromethoxy)cyclohexyl]cyclohexane

1-(3-propylcyclopentyl)-4-[4-(trifluoromethoxy)cyclohexyl]cyclohexane (PubChem CID 58555819) has the molecular formula C21H35F3O and a molecular weight of 360.50 g/mol. Its IUPAC name is 1-(3-propylcyclopentyl)-4-[4-(trifluoromethoxy)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-(3-propylcyclopentyl)-4-[4-(trifluoromethoxy)cyclohexyl]cyclohexane
PubChem CID58555819
Molecular FormulaC21H35F3O
Molecular Weight360.50 g/mol
Exact Mass360.26
IUPAC Name1-(3-propylcyclopentyl)-4-[4-(trifluoromethoxy)cyclohexyl]cyclohexane
SMILESCCCC1CCC(C2CCC(C3CCC(OC(F)(F)F)CC3)CC2)C1
InChIInChI=1S/C21H35F3O/c1-2-3-15-4-5-19(14-15)18-8-6-16(7-9-18)17-10-12-20(13-11-17)25-21(22,23)24/h15-20H,2-14H2,1H3
InChIKeyKMADQYIEXRVIHI-UHFFFAOYSA-N
XLogP7.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.50
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3-propylcyclopentyl)-4-[4-(trifluoromethoxy)cyclohexyl]cyclohexane?
The IUPAC name of 1-(3-propylcyclopentyl)-4-[4-(trifluoromethoxy)cyclohexyl]cyclohexane (CID 58555819) is 1-(3-propylcyclopentyl)-4-[4-(trifluoromethoxy)cyclohexyl]cyclohexane.
What is the SMILES notation for 1-(3-propylcyclopentyl)-4-[4-(trifluoromethoxy)cyclohexyl]cyclohexane?
The canonical SMILES for 1-(3-propylcyclopentyl)-4-[4-(trifluoromethoxy)cyclohexyl]cyclohexane is CCCC1CCC(C2CCC(C3CCC(OC(F)(F)F)CC3)CC2)C1.
What is the InChIKey of 1-(3-propylcyclopentyl)-4-[4-(trifluoromethoxy)cyclohexyl]cyclohexane?
The InChIKey is KMADQYIEXRVIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35F3O/c1-2-3-15-4-5-19(14-15)18-8-6-16(7-9-18)17-10-12-20(13-11-17)25-21(22,23)24/h15-20H,2-14H2,1H3.
What are the key properties of 1-(3-propylcyclopentyl)-4-[4-(trifluoromethoxy)cyclohexyl]cyclohexane?
1-(3-propylcyclopentyl)-4-[4-(trifluoromethoxy)cyclohexyl]cyclohexane has a molecular weight of 360.50 g/mol, XLogP of 7.10, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propylcyclopentyl)-4-[4-(trifluoromethoxy)cyclohexyl]cyclohexane is sourced from PubChem (CID 58555819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).