cyclobutyl-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone

C12H19F3N2O — CID 78870570

IUPACcyclobutyl-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CCC1)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2O/c13-12(14,15)9-16-5-2-6-17(8-7-16)11(18)10-3-1-4-10/h10H,1-9H2
InChIKeySLRZFTKWVHOYBT-UHFFFAOYSA-N
MW264.29 g/mol
LogP1.88
Rot. Bonds2

About cyclobutyl-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone

cyclobutyl-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 78870570) has the molecular formula C12H19F3N2O and a molecular weight of 264.29 g/mol. Its IUPAC name is cyclobutyl-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
PubChem CID78870570
Molecular FormulaC12H19F3N2O
Molecular Weight264.29 g/mol
Exact Mass264.14
IUPAC Namecyclobutyl-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CCC1)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2O/c13-12(14,15)9-16-5-2-6-17(8-7-16)11(18)10-3-1-4-10/h10H,1-9H2
InChIKeySLRZFTKWVHOYBT-UHFFFAOYSA-N
XLogP1.88
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-aminocyclopentyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride
CID 119844283
piperidin-4-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 61259794
[4-(2-hydroxyethyl)piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methanone
CID 110903689
(1-pyrimidin-2-ylpiperidin-3-yl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 55850146
pyrrolidin-3-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 63005475
thiomorpholin-4-yl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
CID 87019770
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 120797796
[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 55685298
cycloheptyl-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63309624
cyclopentyl-[2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 121185694
1-cyclopentyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 113448813
cyclopropyl-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308401

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclobutyl-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone (CID 78870570) is cyclobutyl-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclobutyl-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclobutyl-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone is O=C(C1CCC1)N1CCCN(CC(F)(F)F)CC1.
What is the InChIKey of cyclobutyl-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is SLRZFTKWVHOYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O/c13-12(14,15)9-16-5-2-6-17(8-7-16)11(18)10-3-1-4-10/h10H,1-9H2.
What are the key properties of cyclobutyl-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
cyclobutyl-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 264.29 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 78870570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).