2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]cycloheptan-1-one

C12H21F2NO2 — CID 107486379

IUPAC2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]cycloheptan-1-one
SMILESO=C1CCCCCC1CN(CCO)CC(F)F
InChIInChI=1S/C12H21F2NO2/c13-12(14)9-15(6-7-16)8-10-4-2-1-3-5-11(10)17/h10,12,16H,1-9H2
InChIKeySRLJXTCIEJNWKQ-UHFFFAOYSA-N
MW249.30 g/mol
LogP1.70
Rot. Bonds6

About 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]cycloheptan-1-one

2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]cycloheptan-1-one (PubChem CID 107486379) has the molecular formula C12H21F2NO2 and a molecular weight of 249.30 g/mol. Its IUPAC name is 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]cycloheptan-1-one.

Molecular Properties

Compound Name2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]cycloheptan-1-one
PubChem CID107486379
Molecular FormulaC12H21F2NO2
Molecular Weight249.30 g/mol
Exact Mass249.15
IUPAC Name2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]cycloheptan-1-one
SMILESO=C1CCCCCC1CN(CCO)CC(F)F
InChIInChI=1S/C12H21F2NO2/c13-12(14)9-15(6-7-16)8-10-4-2-1-3-5-11(10)17/h10,12,16H,1-9H2
InChIKeySRLJXTCIEJNWKQ-UHFFFAOYSA-N
XLogP1.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[Ethyl(2,2,2-trifluoroethyl)amino]methyl]cycloheptan-1-one
CID 55094541
2-[[Propyl(2,2,2-trifluoroethyl)amino]methyl]cycloheptan-1-one
CID 62611879
2-[[Methyl(2,2,2-trifluoroethyl)amino]methyl]cycloheptan-1-one
CID 62612041
2-[[Methyl(3,3,3-trifluoropropyl)amino]methyl]cycloheptan-1-one
CID 65530461
2-[1-(3,3,3-Trifluoro-2-hydroxypropyl)piperidin-2-yl]cyclopentan-1-one
CID 79545466
2-[1-(3,3,3-Trifluoro-2-hydroxypropyl)piperidin-2-yl]cyclohexan-1-one
CID 79552948
2-cycloheptyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 103915346
N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cycloheptanecarboxamide
CID 103915349
2-[2-[2,2-Difluoroethyl(2-hydroxyethyl)amino]ethyl]cyclopentan-1-one
CID 107481191
1-Cyclohexyl-2-[2,2-difluoroethyl(2-hydroxyethyl)amino]ethanone
CID 107481206
2-[2-[2-Hydroxyethyl(2,2,2-trifluoroethyl)amino]ethyl]cyclopentan-1-one
CID 107481307
2-cycloheptyl-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)acetamide
CID 107482346

Frequently Asked Questions

What is the IUPAC name of 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]cycloheptan-1-one?
The IUPAC name of 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]cycloheptan-1-one (CID 107486379) is 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]cycloheptan-1-one.
What is the SMILES notation for 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]cycloheptan-1-one?
The canonical SMILES for 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]cycloheptan-1-one is O=C1CCCCCC1CN(CCO)CC(F)F.
What is the InChIKey of 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]cycloheptan-1-one?
The InChIKey is SRLJXTCIEJNWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO2/c13-12(14)9-15(6-7-16)8-10-4-2-1-3-5-11(10)17/h10,12,16H,1-9H2.
What are the key properties of 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]cycloheptan-1-one?
2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]cycloheptan-1-one has a molecular weight of 249.30 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]cycloheptan-1-one is sourced from PubChem (CID 107486379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).