2,2,2-trifluoro-1-(4-methoxycyclohexyl)ethanone

C9H13F3O2 — CID 66706358

IUPAC2,2,2-trifluoro-1-(4-methoxycyclohexyl)ethanone
SMILESCOC1CCC(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H13F3O2/c1-14-7-4-2-6(3-5-7)8(13)9(10,11)12/h6-7H,2-5H2,1H3
InChIKeyRMSUMPDZYYECRG-UHFFFAOYSA-N
MW210.19 g/mol
LogP2.32
Rot. Bonds2

About 2,2,2-trifluoro-1-(4-methoxycyclohexyl)ethanone

2,2,2-trifluoro-1-(4-methoxycyclohexyl)ethanone (PubChem CID 66706358) has the molecular formula C9H13F3O2 and a molecular weight of 210.19 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(4-methoxycyclohexyl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(4-methoxycyclohexyl)ethanone
PubChem CID66706358
Molecular FormulaC9H13F3O2
Molecular Weight210.19 g/mol
Exact Mass210.09
IUPAC Name2,2,2-trifluoro-1-(4-methoxycyclohexyl)ethanone
SMILESCOC1CCC(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H13F3O2/c1-14-7-4-2-6(3-5-7)8(13)9(10,11)12/h6-7H,2-5H2,1H3
InChIKeyRMSUMPDZYYECRG-UHFFFAOYSA-N
XLogP2.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,2,2-trifluoro-1-(4-methoxycyclohexyl)ethanone 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 2,2,2-trifluoro-1-(4-methoxycyclohexyl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(4-methoxycyclohexyl)ethanone (CID 66706358) is 2,2,2-trifluoro-1-(4-methoxycyclohexyl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(4-methoxycyclohexyl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(4-methoxycyclohexyl)ethanone is COC1CCC(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoro-1-(4-methoxycyclohexyl)ethanone?
The InChIKey is RMSUMPDZYYECRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O2/c1-14-7-4-2-6(3-5-7)8(13)9(10,11)12/h6-7H,2-5H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-(4-methoxycyclohexyl)ethanone?
2,2,2-trifluoro-1-(4-methoxycyclohexyl)ethanone has a molecular weight of 210.19 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(4-methoxycyclohexyl)ethanone is sourced from PubChem (CID 66706358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).