3-methyl-1-(3,3,3-trifluoropropanoyl)azetidine-3-carbonitrile

C8H9F3N2O — CID 126789558

IUPAC3-methyl-1-(3,3,3-trifluoropropanoyl)azetidine-3-carbonitrile
SMILESCC1(C#N)CN(C(=O)CC(F)(F)F)C1
InChIInChI=1S/C8H9F3N2O/c1-7(3-12)4-13(5-7)6(14)2-8(9,10)11/h2,4-5H2,1H3
InChIKeyYLOSIBREHVTNPR-UHFFFAOYSA-N
MW206.17 g/mol
LogP1.31
Rot. Bonds1

About 3-methyl-1-(3,3,3-trifluoropropanoyl)azetidine-3-carbonitrile

3-methyl-1-(3,3,3-trifluoropropanoyl)azetidine-3-carbonitrile (PubChem CID 126789558) has the molecular formula C8H9F3N2O and a molecular weight of 206.17 g/mol. Its IUPAC name is 3-methyl-1-(3,3,3-trifluoropropanoyl)azetidine-3-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-(3,3,3-trifluoropropanoyl)azetidine-3-carbonitrile
PubChem CID126789558
Molecular FormulaC8H9F3N2O
Molecular Weight206.17 g/mol
Exact Mass206.07
IUPAC Name3-methyl-1-(3,3,3-trifluoropropanoyl)azetidine-3-carbonitrile
SMILESCC1(C#N)CN(C(=O)CC(F)(F)F)C1
InChIInChI=1S/C8H9F3N2O/c1-7(3-12)4-13(5-7)6(14)2-8(9,10)11/h2,4-5H2,1H3
InChIKeyYLOSIBREHVTNPR-UHFFFAOYSA-N
XLogP1.31
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.17
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-fluoro-2-methylpropanoyl)-3-methylazetidine-3-carbonitrile
CID 126992670
3-methyl-1-(3-methylbutanoyl)azetidine-3-carbonitrile
CID 130917722
2-[3-methyl-1-(3,3,3-trifluoropropanoyl)azetidin-3-yl]oxyacetic acid
CID 102657306
3,3,3-trifluoro-1-[4-(methylamino)piperidin-1-yl]propan-1-one
CID 60818049
2-methyl-1-[4-methyl-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]propan-1-one
CID 146551437
1-(4-aminopiperidin-1-yl)-3,3,3-trifluoropropan-1-one
CID 16776828
2-amino-2-methyl-1-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]propan-1-one
CID 86779760
1-(2,6-dimethylmorpholin-4-yl)-3,3,3-trifluoropropan-1-one
CID 51076738
1-(3-chloropyrrolidin-1-yl)-3,3,3-trifluoropropan-1-one
CID 63397799
3-(3,3-dimethylazetidin-1-yl)-3-oxopropanenitrile
CID 130659310
1-[4-(azetidin-3-yl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 66203303
4-(azetidin-1-yl)-2,2-dimethyl-4-oxobutanenitrile
CID 131042021

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3,3,3-trifluoropropanoyl)azetidine-3-carbonitrile?
The IUPAC name of 3-methyl-1-(3,3,3-trifluoropropanoyl)azetidine-3-carbonitrile (CID 126789558) is 3-methyl-1-(3,3,3-trifluoropropanoyl)azetidine-3-carbonitrile.
What is the SMILES notation for 3-methyl-1-(3,3,3-trifluoropropanoyl)azetidine-3-carbonitrile?
The canonical SMILES for 3-methyl-1-(3,3,3-trifluoropropanoyl)azetidine-3-carbonitrile is CC1(C#N)CN(C(=O)CC(F)(F)F)C1.
What is the InChIKey of 3-methyl-1-(3,3,3-trifluoropropanoyl)azetidine-3-carbonitrile?
The InChIKey is YLOSIBREHVTNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O/c1-7(3-12)4-13(5-7)6(14)2-8(9,10)11/h2,4-5H2,1H3.
What are the key properties of 3-methyl-1-(3,3,3-trifluoropropanoyl)azetidine-3-carbonitrile?
3-methyl-1-(3,3,3-trifluoropropanoyl)azetidine-3-carbonitrile has a molecular weight of 206.17 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3,3,3-trifluoropropanoyl)azetidine-3-carbonitrile is sourced from PubChem (CID 126789558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).