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

C12H20F3NO — CID 55093483

IUPAC2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one
SMILESCC(C)N(CC1CCCCC1=O)CC(F)(F)F
InChIInChI=1S/C12H20F3NO/c1-9(2)16(8-12(13,14)15)7-10-5-3-4-6-11(10)17/h9-10H,3-8H2,1-2H3
InChIKeyJMRDOSHPEWRCIA-UHFFFAOYSA-N
MW251.29 g/mol
LogP3.02
Rot. Bonds4

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

2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one (PubChem CID 55093483) has the molecular formula C12H20F3NO and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one
PubChem CID55093483
Molecular FormulaC12H20F3NO
Molecular Weight251.29 g/mol
Exact Mass251.15
IUPAC Name2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one
SMILESCC(C)N(CC1CCCCC1=O)CC(F)(F)F
InChIInChI=1S/C12H20F3NO/c1-9(2)16(8-12(13,14)15)7-10-5-3-4-6-11(10)17/h9-10H,3-8H2,1-2H3
InChIKeyJMRDOSHPEWRCIA-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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Frequently Asked Questions

What is the IUPAC name of 2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one?
The IUPAC name of 2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one (CID 55093483) is 2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one.
What is the SMILES notation for 2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one?
The canonical SMILES for 2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one is CC(C)N(CC1CCCCC1=O)CC(F)(F)F.
What is the InChIKey of 2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one?
The InChIKey is JMRDOSHPEWRCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO/c1-9(2)16(8-12(13,14)15)7-10-5-3-4-6-11(10)17/h9-10H,3-8H2,1-2H3.
What are the key properties of 2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one?
2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-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-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one is sourced from PubChem (CID 55093483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).