[4-[2-[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]propan-2-yl]cyclohexyl] 2,2-dimethylbutanoate

C19H30F6O3 — CID 167379758

IUPAC[4-[2-[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]propan-2-yl]cyclohexyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCC(C(C)(C)OCC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C19H30F6O3/c1-6-16(2,3)15(26)28-13-9-7-12(8-10-13)17(4,5)27-11-14(18(20,21)22)19(23,24)25/h12-14H,6-11H2,1-5H3
InChIKeyGONUXUJTGMQITB-UHFFFAOYSA-N
MW420.43 g/mol
LogP6.06
Rot. Bonds7

About [4-[2-[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]propan-2-yl]cyclohexyl] 2,2-dimethylbutanoate

[4-[2-[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]propan-2-yl]cyclohexyl] 2,2-dimethylbutanoate (PubChem CID 167379758) has the molecular formula C19H30F6O3 and a molecular weight of 420.43 g/mol. Its IUPAC name is [4-[2-[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]propan-2-yl]cyclohexyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4-[2-[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]propan-2-yl]cyclohexyl] 2,2-dimethylbutanoate
PubChem CID167379758
Molecular FormulaC19H30F6O3
Molecular Weight420.43 g/mol
Exact Mass420.21
IUPAC Name[4-[2-[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]propan-2-yl]cyclohexyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCC(C(C)(C)OCC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C19H30F6O3/c1-6-16(2,3)15(26)28-13-9-7-12(8-10-13)17(4,5)27-11-14(18(20,21)22)19(23,24)25/h12-14H,6-11H2,1-5H3
InChIKeyGONUXUJTGMQITB-UHFFFAOYSA-N
XLogP6.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.43
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-[2-[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]propan-2-yl]cyclohexyl] 2,2-dimethylbutanoate 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 [4-[2-[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]propan-2-yl]cyclohexyl] 2,2-dimethylbutanoate?
The IUPAC name of [4-[2-[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]propan-2-yl]cyclohexyl] 2,2-dimethylbutanoate (CID 167379758) is [4-[2-[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]propan-2-yl]cyclohexyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4-[2-[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]propan-2-yl]cyclohexyl] 2,2-dimethylbutanoate?
The canonical SMILES for [4-[2-[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]propan-2-yl]cyclohexyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CCC(C(C)(C)OCC(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of [4-[2-[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]propan-2-yl]cyclohexyl] 2,2-dimethylbutanoate?
The InChIKey is GONUXUJTGMQITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F6O3/c1-6-16(2,3)15(26)28-13-9-7-12(8-10-13)17(4,5)27-11-14(18(20,21)22)19(23,24)25/h12-14H,6-11H2,1-5H3.
What are the key properties of [4-[2-[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]propan-2-yl]cyclohexyl] 2,2-dimethylbutanoate?
[4-[2-[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]propan-2-yl]cyclohexyl] 2,2-dimethylbutanoate has a molecular weight of 420.43 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]propan-2-yl]cyclohexyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 167379758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).