2-(4-tert-butylcyclohexyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate

C19H33F3O2 — CID 58781672

IUPAC2-(4-tert-butylcyclohexyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC(C)(C)C1CCC(C(C)(C)C)CC1)C(F)(F)F
InChIInChI=1S/C19H33F3O2/c1-8-18(7,19(20,21)22)15(23)24-17(5,6)14-11-9-13(10-12-14)16(2,3)4/h13-14H,8-12H2,1-7H3
InChIKeyMSOIMCIXYCVMAJ-UHFFFAOYSA-N
MW350.47 g/mol
LogP6.14
Rot. Bonds4

About 2-(4-tert-butylcyclohexyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate

2-(4-tert-butylcyclohexyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 58781672) has the molecular formula C19H33F3O2 and a molecular weight of 350.47 g/mol. Its IUPAC name is 2-(4-tert-butylcyclohexyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name2-(4-tert-butylcyclohexyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID58781672
Molecular FormulaC19H33F3O2
Molecular Weight350.47 g/mol
Exact Mass350.24
IUPAC Name2-(4-tert-butylcyclohexyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC(C)(C)C1CCC(C(C)(C)C)CC1)C(F)(F)F
InChIInChI=1S/C19H33F3O2/c1-8-18(7,19(20,21)22)15(23)24-17(5,6)14-11-9-13(10-12-14)16(2,3)4/h13-14H,8-12H2,1-7H3
InChIKeyMSOIMCIXYCVMAJ-UHFFFAOYSA-N
XLogP6.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.47
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(4-tert-butylcyclohexyl)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 2-(4-tert-butylcyclohexyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of 2-(4-tert-butylcyclohexyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate (CID 58781672) is 2-(4-tert-butylcyclohexyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for 2-(4-tert-butylcyclohexyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for 2-(4-tert-butylcyclohexyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC(C)(C)C1CCC(C(C)(C)C)CC1)C(F)(F)F.
What is the InChIKey of 2-(4-tert-butylcyclohexyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is MSOIMCIXYCVMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33F3O2/c1-8-18(7,19(20,21)22)15(23)24-17(5,6)14-11-9-13(10-12-14)16(2,3)4/h13-14H,8-12H2,1-7H3.
What are the key properties of 2-(4-tert-butylcyclohexyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate?
2-(4-tert-butylcyclohexyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 350.47 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylcyclohexyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 58781672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).