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

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Related Compounds

2-hydroxy-1-(4-methoxycyclohexyl)-2-methylpropan-1-one
CID 118486366
1-cyclopentyl-2,2,2-trifluoroethanone
CID 15002815
tert-butyl 4-methoxycyclohexane-1-carboxylate
CID 59780016
4-methoxy-N-[2-[(4-methoxycyclohexanecarbonyl)amino]cyclohexyl]cyclohexane-1-carboxamide
CID 171722184
1-(3,4-dimethylcyclohexyl)-2,2,2-trifluoroethanone
CID 64738824
[4-[4-[4-(4-methoxycyclohexanecarbonyl)cyclohexanecarbonyl]cyclohexyl]oxycyclohexyl]-(4-methylcyclohexyl)methanone
CID 123136286
1-(3-methoxycyclopentyl)ethanone
CID 140959253
azepan-1-yl-(4-methoxycyclohexyl)methanone
CID 112530492
carbonyl difluoride;methoxycyclohexane
CID 158973981
2-chloro-1-cyclopropyl-2,2-difluoroethanone
CID 112574621
4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylic acid
CID 91321948
(4-hydroxypiperidin-1-yl)-(4-methoxycyclohexyl)methanone
CID 112531209

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).