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

C12H20F3NO — CID 55094541

IUPAC2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]cycloheptan-1-one
SMILESCCN(CC1CCCCCC1=O)CC(F)(F)F
InChIInChI=1S/C12H20F3NO/c1-2-16(9-12(13,14)15)8-10-6-4-3-5-7-11(10)17/h10H,2-9H2,1H3
InChIKeyWCVGDDVRCBQABZ-UHFFFAOYSA-N
MW251.29 g/mol
LogP3.02
Rot. Bonds4

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

2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]cycloheptan-1-one (PubChem CID 55094541) has the molecular formula C12H20F3NO and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]cycloheptan-1-one.

Molecular Properties

Compound Name2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]cycloheptan-1-one
PubChem CID55094541
Molecular FormulaC12H20F3NO
Molecular Weight251.29 g/mol
Exact Mass251.15
IUPAC Name2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]cycloheptan-1-one
SMILESCCN(CC1CCCCCC1=O)CC(F)(F)F
InChIInChI=1S/C12H20F3NO/c1-2-16(9-12(13,14)15)8-10-6-4-3-5-7-11(10)17/h10H,2-9H2,1H3
InChIKeyWCVGDDVRCBQABZ-UHFFFAOYSA-N
XLogP3.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(Diethylaminomethyl)cyclododecanone
CID 375938
2,7-Bis(dimethylaminomethyl)cycloheptanone
CID 373399
2-Dimethylaminomethylcycloheptanone
CID 421056
2-[(Dimethylamino)methyl]cyclododecan-1-one
CID 378659
3-[(Dimethylamino)methyl]octan-2-one
CID 154866230
2-(1-Piperidinylmethyl)cycloheptanone
CID 2829711
1-Methyl-3-(tridecafluorohexyl)piperidin-4-one
CID 21731585
(2RS,5RS)-2-dimethylaminomethyl-5-trifluoromethyl-cyclohexanone
CID 21705850
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
8-[Bis(trifluoromethyl)amino]-3,3,5,5-tetramethyloctan-2-one
CID 89305944

Frequently Asked Questions

What is the IUPAC name of 2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]cycloheptan-1-one?
The IUPAC name of 2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]cycloheptan-1-one (CID 55094541) is 2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]cycloheptan-1-one.
What is the SMILES notation for 2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]cycloheptan-1-one?
The canonical SMILES for 2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]cycloheptan-1-one is CCN(CC1CCCCCC1=O)CC(F)(F)F.
What is the InChIKey of 2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]cycloheptan-1-one?
The InChIKey is WCVGDDVRCBQABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO/c1-2-16(9-12(13,14)15)8-10-6-4-3-5-7-11(10)17/h10H,2-9H2,1H3.
What are the key properties of 2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]cycloheptan-1-one?
2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]cycloheptan-1-one has a molecular weight of 251.29 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]cycloheptan-1-one is sourced from PubChem (CID 55094541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).