2,2-dimethyl-1-[3-(trifluoromethoxy)cyclohexyl]propan-1-one

C12H19F3O2 — CID 176832888

IUPAC2,2-dimethyl-1-[3-(trifluoromethoxy)cyclohexyl]propan-1-one
SMILESCC(C)(C)C(=O)C1CCCC(OC(F)(F)F)C1
InChIInChI=1S/C12H19F3O2/c1-11(2,3)10(16)8-5-4-6-9(7-8)17-12(13,14)15/h8-9H,4-7H2,1-3H3
InChIKeyZVRGQIJGKHKSEA-UHFFFAOYSA-N
MW252.28 g/mol
LogP3.70
Rot. Bonds2

About 2,2-dimethyl-1-[3-(trifluoromethoxy)cyclohexyl]propan-1-one

2,2-dimethyl-1-[3-(trifluoromethoxy)cyclohexyl]propan-1-one (PubChem CID 176832888) has the molecular formula C12H19F3O2 and a molecular weight of 252.28 g/mol. Its IUPAC name is 2,2-dimethyl-1-[3-(trifluoromethoxy)cyclohexyl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[3-(trifluoromethoxy)cyclohexyl]propan-1-one
PubChem CID176832888
Molecular FormulaC12H19F3O2
Molecular Weight252.28 g/mol
Exact Mass252.13
IUPAC Name2,2-dimethyl-1-[3-(trifluoromethoxy)cyclohexyl]propan-1-one
SMILESCC(C)(C)C(=O)C1CCCC(OC(F)(F)F)C1
InChIInChI=1S/C12H19F3O2/c1-11(2,3)10(16)8-5-4-6-9(7-8)17-12(13,14)15/h8-9H,4-7H2,1-3H3
InChIKeyZVRGQIJGKHKSEA-UHFFFAOYSA-N
XLogP3.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[3-(trifluoromethoxy)cyclohexyl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[3-(trifluoromethoxy)cyclohexyl]propan-1-one (CID 176832888) is 2,2-dimethyl-1-[3-(trifluoromethoxy)cyclohexyl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[3-(trifluoromethoxy)cyclohexyl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[3-(trifluoromethoxy)cyclohexyl]propan-1-one is CC(C)(C)C(=O)C1CCCC(OC(F)(F)F)C1.
What is the InChIKey of 2,2-dimethyl-1-[3-(trifluoromethoxy)cyclohexyl]propan-1-one?
The InChIKey is ZVRGQIJGKHKSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O2/c1-11(2,3)10(16)8-5-4-6-9(7-8)17-12(13,14)15/h8-9H,4-7H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-[3-(trifluoromethoxy)cyclohexyl]propan-1-one?
2,2-dimethyl-1-[3-(trifluoromethoxy)cyclohexyl]propan-1-one has a molecular weight of 252.28 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[3-(trifluoromethoxy)cyclohexyl]propan-1-one is sourced from PubChem (CID 176832888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).