[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate

C18H19F15O3 — CID 20826483

IUPAC[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC(C1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H19F15O3/c1-3-11(2,14(19,20)21)10(34)36-13(17(28,29)30,18(31,32)33)9-6-4-8(5-7-9)12(35,15(22,23)24)16(25,26)27/h8-9,35H,3-7H2,1-2H3
InChIKeyLOMYODKDRCPMQS-UHFFFAOYSA-N
MW568.32 g/mol
LogP7.03
Rot. Bonds5

About [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate

[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 20826483) has the molecular formula C18H19F15O3 and a molecular weight of 568.32 g/mol. Its IUPAC name is [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID20826483
Molecular FormulaC18H19F15O3
Molecular Weight568.32 g/mol
Exact Mass568.11
IUPAC Name[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC(C1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H19F15O3/c1-3-11(2,14(19,20)21)10(34)36-13(17(28,29)30,18(31,32)33)9-6-4-8(5-7-9)12(35,15(22,23)24)16(25,26)27/h8-9,35H,3-7H2,1-2H3
InChIKeyLOMYODKDRCPMQS-UHFFFAOYSA-N
XLogP7.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.32
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate (CID 20826483) is [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC(C1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is LOMYODKDRCPMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F15O3/c1-3-11(2,14(19,20)21)10(34)36-13(17(28,29)30,18(31,32)33)9-6-4-8(5-7-9)12(35,15(22,23)24)16(25,26)27/h8-9,35H,3-7H2,1-2H3.
What are the key properties of [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate?
[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 568.32 g/mol, XLogP of 7.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 20826483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).