[4-(2,2,2-trifluoroacetyl)oxycyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate

C24H37F3O4 — CID 20615037

IUPAC[4-(2,2,2-trifluoroacetyl)oxycyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCC1CCC(C2CCC(C(=O)OC3CCC(OC(=O)C(F)(F)F)CC3)CC2)CC1
InChIInChI=1S/C24H37F3O4/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)22(28)30-20-12-14-21(15-13-20)31-23(29)24(25,26)27/h16-21H,2-15H2,1H3
InChIKeyOENSTJPHBZLNHO-UHFFFAOYSA-N
MW446.55 g/mol
LogP6.36
Rot. Bonds6

About [4-(2,2,2-trifluoroacetyl)oxycyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate

[4-(2,2,2-trifluoroacetyl)oxycyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 20615037) has the molecular formula C24H37F3O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is [4-(2,2,2-trifluoroacetyl)oxycyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(2,2,2-trifluoroacetyl)oxycyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID20615037
Molecular FormulaC24H37F3O4
Molecular Weight446.55 g/mol
Exact Mass446.26
IUPAC Name[4-(2,2,2-trifluoroacetyl)oxycyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCC1CCC(C2CCC(C(=O)OC3CCC(OC(=O)C(F)(F)F)CC3)CC2)CC1
InChIInChI=1S/C24H37F3O4/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)22(28)30-20-12-14-21(15-13-20)31-23(29)24(25,26)27/h16-21H,2-15H2,1H3
InChIKeyOENSTJPHBZLNHO-UHFFFAOYSA-N
XLogP6.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(2,2,2-trifluoroacetyl)oxycyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate with MolForge

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Related Compounds

(4-hexylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 23334615
[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 123669151
(4-pentylcyclohexyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334769
(4-pentylcyclohexyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334527
[4-(4-butylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate
CID 71130129
[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl] 4-propylcyclohexane-1-carboxylate
CID 123266677
bis[4-(4-propylcyclohexyl)cyclohexyl] carbonate
CID 70479427
(4-propylcyclohexyl) 4-[6-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate
CID 67967374
[4-(4-ethenylcyclohexyl)cyclohexyl] 4-(3-propylcyclopentyl)cyclohexane-1-carboxylate
CID 58555540
[4-(4-propylcyclohexyl)cyclohexyl]methyl 2,2,2-trifluoroacetate
CID 20615200
[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate
CID 20730861
(4-propylcyclohexyl) 4-[(Z)-5-hydroxypent-4-enyl]cyclohexane-1-carboxylate
CID 140772115

Frequently Asked Questions

What is the IUPAC name of [4-(2,2,2-trifluoroacetyl)oxycyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of [4-(2,2,2-trifluoroacetyl)oxycyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (CID 20615037) is [4-(2,2,2-trifluoroacetyl)oxycyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [4-(2,2,2-trifluoroacetyl)oxycyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for [4-(2,2,2-trifluoroacetyl)oxycyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate is CCCC1CCC(C2CCC(C(=O)OC3CCC(OC(=O)C(F)(F)F)CC3)CC2)CC1.
What is the InChIKey of [4-(2,2,2-trifluoroacetyl)oxycyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is OENSTJPHBZLNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37F3O4/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)22(28)30-20-12-14-21(15-13-20)31-23(29)24(25,26)27/h16-21H,2-15H2,1H3.
What are the key properties of [4-(2,2,2-trifluoroacetyl)oxycyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
[4-(2,2,2-trifluoroacetyl)oxycyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 446.55 g/mol, XLogP of 6.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2,2-trifluoroacetyl)oxycyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 20615037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).