2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cycloheptan-1-one

C13H22F3NO — CID 55094540

IUPAC2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cycloheptan-1-one
SMILESCC(C)N(CC1CCCCCC1=O)CC(F)(F)F
InChIInChI=1S/C13H22F3NO/c1-10(2)17(9-13(14,15)16)8-11-6-4-3-5-7-12(11)18/h10-11H,3-9H2,1-2H3
InChIKeyAPVSLEYFWXUSFN-UHFFFAOYSA-N
MW265.32 g/mol
LogP3.41
Rot. Bonds4

About 2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cycloheptan-1-one

2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cycloheptan-1-one (PubChem CID 55094540) has the molecular formula C13H22F3NO and a molecular weight of 265.32 g/mol. Its IUPAC name is 2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cycloheptan-1-one.

Molecular Properties

Compound Name2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cycloheptan-1-one
PubChem CID55094540
Molecular FormulaC13H22F3NO
Molecular Weight265.32 g/mol
Exact Mass265.17
IUPAC Name2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cycloheptan-1-one
SMILESCC(C)N(CC1CCCCCC1=O)CC(F)(F)F
InChIInChI=1S/C13H22F3NO/c1-10(2)17(9-13(14,15)16)8-11-6-4-3-5-7-12(11)18/h10-11H,3-9H2,1-2H3
InChIKeyAPVSLEYFWXUSFN-UHFFFAOYSA-N
XLogP3.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,7-Bis(dimethylaminomethyl)cycloheptanone
CID 373399
2-Dimethylaminomethylcycloheptanone
CID 421056
2-Methyl-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-one
CID 54292616
8-Methyl-2-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-one
CID 54471378
2,4-Dimethyl-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-one
CID 57195571
(1R,2R,5S)-8-(3-fluoropropyl)-2-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 67209139
5-(4-Ethyl-1-methylpyrrolidin-2-yl)-1,1,1-trifluoro-3,4-dimethylpentan-2-one
CID 90809670
(2S)-1-(4,4-difluorocyclohexyl)-4-methyl-2-[propan-2-yl(propyl)amino]pentan-3-one
CID 171576079
2-[[Propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one
CID 55093483
2-[[Ethyl(2,2,2-trifluoroethyl)amino]methyl]cycloheptan-1-one
CID 55094541
4-Methyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one
CID 55094587
2-[[Methyl(2,2,2-trifluoroethyl)amino]methyl]-4-propan-2-ylcyclohexan-1-one
CID 55106351

Frequently Asked Questions

What is the IUPAC name of 2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cycloheptan-1-one?
The IUPAC name of 2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cycloheptan-1-one (CID 55094540) is 2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cycloheptan-1-one.
What is the SMILES notation for 2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cycloheptan-1-one?
The canonical SMILES for 2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cycloheptan-1-one is CC(C)N(CC1CCCCCC1=O)CC(F)(F)F.
What is the InChIKey of 2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cycloheptan-1-one?
The InChIKey is APVSLEYFWXUSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO/c1-10(2)17(9-13(14,15)16)8-11-6-4-3-5-7-12(11)18/h10-11H,3-9H2,1-2H3.
What are the key properties of 2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cycloheptan-1-one?
2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cycloheptan-1-one has a molecular weight of 265.32 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cycloheptan-1-one is sourced from PubChem (CID 55094540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).