[2-[4-[2-[[3,5-bis(trifluoromethyl)cyclohexyl]methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylbutanoate

C26H30F18O3 — CID 20743901

IUPAC[2-[4-[2-[[3,5-bis(trifluoromethyl)cyclohexyl]methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C1CCC(C(OCC2CC(C(F)(F)F)CC(C(F)(F)F)C2)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C26H30F18O3/c1-3-12(2)18(45)47-20(25(39,40)41,26(42,43)44)15-6-4-14(5-7-15)19(23(33,34)35,24(36,37)38)46-11-13-8-16(21(27,28)29)10-17(9-13)22(30,31)32/h12-17H,3-11H2,1-2H3
InChIKeyHQUSIUDQQVJZIM-UHFFFAOYSA-N
MW732.49 g/mol
LogP10.28
Rot. Bonds8

About [2-[4-[2-[[3,5-bis(trifluoromethyl)cyclohexyl]methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylbutanoate

[2-[4-[2-[[3,5-bis(trifluoromethyl)cyclohexyl]methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylbutanoate (PubChem CID 20743901) has the molecular formula C26H30F18O3 and a molecular weight of 732.49 g/mol. Its IUPAC name is [2-[4-[2-[[3,5-bis(trifluoromethyl)cyclohexyl]methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[2-[4-[2-[[3,5-bis(trifluoromethyl)cyclohexyl]methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylbutanoate
PubChem CID20743901
Molecular FormulaC26H30F18O3
Molecular Weight732.49 g/mol
Exact Mass732.19
IUPAC Name[2-[4-[2-[[3,5-bis(trifluoromethyl)cyclohexyl]methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C1CCC(C(OCC2CC(C(F)(F)F)CC(C(F)(F)F)C2)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C26H30F18O3/c1-3-12(2)18(45)47-20(25(39,40)41,26(42,43)44)15-6-4-14(5-7-15)19(23(33,34)35,24(36,37)38)46-11-13-8-16(21(27,28)29)10-17(9-13)22(30,31)32/h12-17H,3-11H2,1-2H3
InChIKeyHQUSIUDQQVJZIM-UHFFFAOYSA-N
XLogP10.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.49
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [2-[4-[2-[[3,5-bis(trifluoromethyl)cyclohexyl]methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trans-4-Trifluoromethylcyclohexyl trans-4-pentylcyclohexanecarboxylate
CID 14875956
4'-Propyl-bicyclohexyl-4-carboxylic acid 2,2,2-trifluoro-ethyl ester
CID 20614977
4'-Pentyl-bicyclohexyl-4-carboxylic acid 2,2,2-trifluoro-ethyl ester
CID 129658522
Menthol, heptafluorobutanoate
CID 91748765
1-Methyl-4-isopropyl-cyclohexyl 2-hydroperfluorobutanoate
CID 565481
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-Icosafluoroundecyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 4372922
(4-Pentylcyclohexyl) 4-(trifluoromethyl)cyclohexane-1-carboxylate
CID 14875952
[4-(Trifluoromethyl)cyclohexyl] 4-propylcyclohexane-1-carboxylate
CID 14875955
(4-Propylcyclohexyl) 4-(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexane-1-carboxylate
CID 18650022
(4-Propylcyclohexyl) 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane-1-carboxylate
CID 18650023
(4-Propylcyclohexyl) 4-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-carboxylate
CID 18650024
(4-Propylcyclohexyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylate
CID 18650025

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-[[3,5-bis(trifluoromethyl)cyclohexyl]methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylbutanoate?
The IUPAC name of [2-[4-[2-[[3,5-bis(trifluoromethyl)cyclohexyl]methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylbutanoate (CID 20743901) is [2-[4-[2-[[3,5-bis(trifluoromethyl)cyclohexyl]methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylbutanoate.
What is the SMILES notation for [2-[4-[2-[[3,5-bis(trifluoromethyl)cyclohexyl]methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylbutanoate?
The canonical SMILES for [2-[4-[2-[[3,5-bis(trifluoromethyl)cyclohexyl]methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylbutanoate is CCC(C)C(=O)OC(C1CCC(C(OCC2CC(C(F)(F)F)CC(C(F)(F)F)C2)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2-[4-[2-[[3,5-bis(trifluoromethyl)cyclohexyl]methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylbutanoate?
The InChIKey is HQUSIUDQQVJZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F18O3/c1-3-12(2)18(45)47-20(25(39,40)41,26(42,43)44)15-6-4-14(5-7-15)19(23(33,34)35,24(36,37)38)46-11-13-8-16(21(27,28)29)10-17(9-13)22(30,31)32/h12-17H,3-11H2,1-2H3.
What are the key properties of [2-[4-[2-[[3,5-bis(trifluoromethyl)cyclohexyl]methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylbutanoate?
[2-[4-[2-[[3,5-bis(trifluoromethyl)cyclohexyl]methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylbutanoate has a molecular weight of 732.49 g/mol, XLogP of 10.28, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-[[3,5-bis(trifluoromethyl)cyclohexyl]methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylbutanoate is sourced from PubChem (CID 20743901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).