4-propan-2-yl-2-[2-(trifluoromethoxy)ethyl]cyclohexan-1-one

C12H19F3O2 — CID 79417165

IUPAC4-propan-2-yl-2-[2-(trifluoromethoxy)ethyl]cyclohexan-1-one
SMILESCC(C)C1CCC(=O)C(CCOC(F)(F)F)C1
InChIInChI=1S/C12H19F3O2/c1-8(2)9-3-4-11(16)10(7-9)5-6-17-12(13,14)15/h8-10H,3-7H2,1-2H3
InChIKeyJSSUNGXURNFJMA-UHFFFAOYSA-N
MW252.28 g/mol
LogP3.55
Rot. Bonds4

About 4-propan-2-yl-2-[2-(trifluoromethoxy)ethyl]cyclohexan-1-one

4-propan-2-yl-2-[2-(trifluoromethoxy)ethyl]cyclohexan-1-one (PubChem CID 79417165) has the molecular formula C12H19F3O2 and a molecular weight of 252.28 g/mol. Its IUPAC name is 4-propan-2-yl-2-[2-(trifluoromethoxy)ethyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-propan-2-yl-2-[2-(trifluoromethoxy)ethyl]cyclohexan-1-one
PubChem CID79417165
Molecular FormulaC12H19F3O2
Molecular Weight252.28 g/mol
Exact Mass252.13
IUPAC Name4-propan-2-yl-2-[2-(trifluoromethoxy)ethyl]cyclohexan-1-one
SMILESCC(C)C1CCC(=O)C(CCOC(F)(F)F)C1
InChIInChI=1S/C12H19F3O2/c1-8(2)9-3-4-11(16)10(7-9)5-6-17-12(13,14)15/h8-10H,3-7H2,1-2H3
InChIKeyJSSUNGXURNFJMA-UHFFFAOYSA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-2-[2-(trifluoromethoxy)ethyl]cyclohexan-1-one?
The IUPAC name of 4-propan-2-yl-2-[2-(trifluoromethoxy)ethyl]cyclohexan-1-one (CID 79417165) is 4-propan-2-yl-2-[2-(trifluoromethoxy)ethyl]cyclohexan-1-one.
What is the SMILES notation for 4-propan-2-yl-2-[2-(trifluoromethoxy)ethyl]cyclohexan-1-one?
The canonical SMILES for 4-propan-2-yl-2-[2-(trifluoromethoxy)ethyl]cyclohexan-1-one is CC(C)C1CCC(=O)C(CCOC(F)(F)F)C1.
What is the InChIKey of 4-propan-2-yl-2-[2-(trifluoromethoxy)ethyl]cyclohexan-1-one?
The InChIKey is JSSUNGXURNFJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O2/c1-8(2)9-3-4-11(16)10(7-9)5-6-17-12(13,14)15/h8-10H,3-7H2,1-2H3.
What are the key properties of 4-propan-2-yl-2-[2-(trifluoromethoxy)ethyl]cyclohexan-1-one?
4-propan-2-yl-2-[2-(trifluoromethoxy)ethyl]cyclohexan-1-one has a molecular weight of 252.28 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-2-[2-(trifluoromethoxy)ethyl]cyclohexan-1-one is sourced from PubChem (CID 79417165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).