(1-methylcyclohexyl) 2,3,3-trimethyl-2-(trifluoromethyl)butanoate

C15H25F3O2 — CID 154539206

IUPAC(1-methylcyclohexyl) 2,3,3-trimethyl-2-(trifluoromethyl)butanoate
SMILESCC1(OC(=O)C(C)(C(C)(C)C)C(F)(F)F)CCCCC1
InChIInChI=1S/C15H25F3O2/c1-12(2,3)14(5,15(16,17)18)11(19)20-13(4)9-7-6-8-10-13/h6-10H2,1-5H3
InChIKeyIAGXRFGWCDBNCR-UHFFFAOYSA-N
MW294.36 g/mol
LogP4.87
Rot. Bonds2

About (1-methylcyclohexyl) 2,3,3-trimethyl-2-(trifluoromethyl)butanoate

(1-methylcyclohexyl) 2,3,3-trimethyl-2-(trifluoromethyl)butanoate (PubChem CID 154539206) has the molecular formula C15H25F3O2 and a molecular weight of 294.36 g/mol. Its IUPAC name is (1-methylcyclohexyl) 2,3,3-trimethyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name(1-methylcyclohexyl) 2,3,3-trimethyl-2-(trifluoromethyl)butanoate
PubChem CID154539206
Molecular FormulaC15H25F3O2
Molecular Weight294.36 g/mol
Exact Mass294.18
IUPAC Name(1-methylcyclohexyl) 2,3,3-trimethyl-2-(trifluoromethyl)butanoate
SMILESCC1(OC(=O)C(C)(C(C)(C)C)C(F)(F)F)CCCCC1
InChIInChI=1S/C15H25F3O2/c1-12(2,3)14(5,15(16,17)18)11(19)20-13(4)9-7-6-8-10-13/h6-10H2,1-5H3
InChIKeyIAGXRFGWCDBNCR-UHFFFAOYSA-N
XLogP4.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclohexyl) 2,3,3-trimethyl-2-(trifluoromethyl)butanoate?
The IUPAC name of (1-methylcyclohexyl) 2,3,3-trimethyl-2-(trifluoromethyl)butanoate (CID 154539206) is (1-methylcyclohexyl) 2,3,3-trimethyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for (1-methylcyclohexyl) 2,3,3-trimethyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for (1-methylcyclohexyl) 2,3,3-trimethyl-2-(trifluoromethyl)butanoate is CC1(OC(=O)C(C)(C(C)(C)C)C(F)(F)F)CCCCC1.
What is the InChIKey of (1-methylcyclohexyl) 2,3,3-trimethyl-2-(trifluoromethyl)butanoate?
The InChIKey is IAGXRFGWCDBNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3O2/c1-12(2,3)14(5,15(16,17)18)11(19)20-13(4)9-7-6-8-10-13/h6-10H2,1-5H3.
What are the key properties of (1-methylcyclohexyl) 2,3,3-trimethyl-2-(trifluoromethyl)butanoate?
(1-methylcyclohexyl) 2,3,3-trimethyl-2-(trifluoromethyl)butanoate has a molecular weight of 294.36 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclohexyl) 2,3,3-trimethyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 154539206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).