[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate

C25H38F4O2 — CID 123669151

IUPAC[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCC1CCC(C2CCC(C(=O)OC3CCC(C(F)=CC(F)(F)F)CC3)CC2)CC1
InChIInChI=1S/C25H38F4O2/c1-2-3-17-4-6-18(7-5-17)19-8-10-21(11-9-19)24(30)31-22-14-12-20(13-15-22)23(26)16-25(27,28)29/h16-22H,2-15H2,1H3
InChIKeyKQEZULGUZMPCEM-UHFFFAOYSA-N
MW446.57 g/mol
LogP7.92
Rot. Bonds6

About [4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate

[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 123669151) has the molecular formula C25H38F4O2 and a molecular weight of 446.57 g/mol. Its IUPAC name is [4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID123669151
Molecular FormulaC25H38F4O2
Molecular Weight446.57 g/mol
Exact Mass446.28
IUPAC Name[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCC1CCC(C2CCC(C(=O)OC3CCC(C(F)=CC(F)(F)F)CC3)CC2)CC1
InChIInChI=1S/C25H38F4O2/c1-2-3-17-4-6-18(7-5-17)19-8-10-21(11-9-19)24(30)31-22-14-12-20(13-15-22)23(26)16-25(27,28)29/h16-22H,2-15H2,1H3
InChIKeyKQEZULGUZMPCEM-UHFFFAOYSA-N
XLogP7.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate with MolForge

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Related Compounds

[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl] 4-propylcyclohexane-1-carboxylate
CID 123266677
[4-(2,2,2-trifluoroacetyl)oxycyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 20615037
(4-hexylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 23334615
(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-(4-ethenylcyclohexyl)cyclohexyl] 4-(3-propylcyclopentyl)cyclohexane-1-carboxylate
CID 58555540
bis[4-(4-propylcyclohexyl)cyclohexyl] carbonate
CID 70479427
(4-propylcyclohexyl) 4-[(Z)-5-hydroxypent-4-enyl]cyclohexane-1-carboxylate
CID 140772115
(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-(4-methylcyclohexyl)cyclohexyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate
CID 20730861
(4-methylcyclohexyl) 4-methylcyclohexane-1-carboxylate;(4-methylcyclohexyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;1-methyl-4-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]cyclohexane
CID 159023786

Frequently Asked Questions

What is the IUPAC name of [4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of [4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (CID 123669151) is [4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for [4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate is CCCC1CCC(C2CCC(C(=O)OC3CCC(C(F)=CC(F)(F)F)CC3)CC2)CC1.
What is the InChIKey of [4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is KQEZULGUZMPCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38F4O2/c1-2-3-17-4-6-18(7-5-17)19-8-10-21(11-9-19)24(30)31-22-14-12-20(13-15-22)23(26)16-25(27,28)29/h16-22H,2-15H2,1H3.
What are the key properties of [4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 446.57 g/mol, XLogP of 7.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 123669151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).