1,1,1-trifluoro-3-[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]propan-2-one

C13H17F3N2O3 — CID 116780394

IUPAC1,1,1-trifluoro-3-[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]propan-2-one
SMILESCOC1(c2noc(CC(=O)C(F)(F)F)n2)CCC(C)CC1
InChIInChI=1S/C13H17F3N2O3/c1-8-3-5-12(20-2,6-4-8)11-17-10(21-18-11)7-9(19)13(14,15)16/h8H,3-7H2,1-2H3
InChIKeyQIXXYUYTISRJAG-UHFFFAOYSA-N
MW306.28 g/mol
LogP2.80
Rot. Bonds4

About 1,1,1-trifluoro-3-[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]propan-2-one

1,1,1-trifluoro-3-[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]propan-2-one (PubChem CID 116780394) has the molecular formula C13H17F3N2O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]propan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]propan-2-one
PubChem CID116780394
Molecular FormulaC13H17F3N2O3
Molecular Weight306.28 g/mol
Exact Mass306.12
IUPAC Name1,1,1-trifluoro-3-[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]propan-2-one
SMILESCOC1(c2noc(CC(=O)C(F)(F)F)n2)CCC(C)CC1
InChIInChI=1S/C13H17F3N2O3/c1-8-3-5-12(20-2,6-4-8)11-17-10(21-18-11)7-9(19)13(14,15)16/h8H,3-7H2,1-2H3
InChIKeyQIXXYUYTISRJAG-UHFFFAOYSA-N
XLogP2.80
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,1,1-trifluoro-3-[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]propan-2-one with MolForge

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Related Compounds

3-[3-(1-ethoxycyclopentyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one
CID 116780288
1,1-difluoro-3-[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 116780779
5-(azetidin-3-ylmethyl)-3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazole
CID 116742421
1-cyclopropyl-2-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]ethanone
CID 116780470
methyl 2-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]acetate
CID 116744165
3-[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 116742557
3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-amine
CID 116742455
3-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one
CID 65390085
1,1,1-trifluoro-3-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 80681115
1-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 116780464
2-[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 116742504
1-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-4-methylcyclohexan-1-amine
CID 61353321

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]propan-2-one (CID 116780394) is 1,1,1-trifluoro-3-[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]propan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]propan-2-one is COC1(c2noc(CC(=O)C(F)(F)F)n2)CCC(C)CC1.
What is the InChIKey of 1,1,1-trifluoro-3-[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The InChIKey is QIXXYUYTISRJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O3/c1-8-3-5-12(20-2,6-4-8)11-17-10(21-18-11)7-9(19)13(14,15)16/h8H,3-7H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-3-[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
1,1,1-trifluoro-3-[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]propan-2-one has a molecular weight of 306.28 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]propan-2-one is sourced from PubChem (CID 116780394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).