4-tert-butyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one

C16H28F3NO — CID 62611877

IUPAC4-tert-butyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one
SMILESCCCN(CC1CC(C(C)(C)C)CCC1=O)CC(F)(F)F
InChIInChI=1S/C16H28F3NO/c1-5-8-20(11-16(17,18)19)10-12-9-13(15(2,3)4)6-7-14(12)21/h12-13H,5-11H2,1-4H3
InChIKeyLILSQEBSJDLUDP-UHFFFAOYSA-N
MW307.40 g/mol
LogP4.29
Rot. Bonds5

About 4-tert-butyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one

4-tert-butyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one (PubChem CID 62611877) has the molecular formula C16H28F3NO and a molecular weight of 307.40 g/mol. Its IUPAC name is 4-tert-butyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-tert-butyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one
PubChem CID62611877
Molecular FormulaC16H28F3NO
Molecular Weight307.40 g/mol
Exact Mass307.21
IUPAC Name4-tert-butyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one
SMILESCCCN(CC1CC(C(C)(C)C)CCC1=O)CC(F)(F)F
InChIInChI=1S/C16H28F3NO/c1-5-8-20(11-16(17,18)19)10-12-9-13(15(2,3)4)6-7-14(12)21/h12-13H,5-11H2,1-4H3
InChIKeyLILSQEBSJDLUDP-UHFFFAOYSA-N
XLogP4.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one?
The IUPAC name of 4-tert-butyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one (CID 62611877) is 4-tert-butyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one.
What is the SMILES notation for 4-tert-butyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one?
The canonical SMILES for 4-tert-butyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one is CCCN(CC1CC(C(C)(C)C)CCC1=O)CC(F)(F)F.
What is the InChIKey of 4-tert-butyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one?
The InChIKey is LILSQEBSJDLUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F3NO/c1-5-8-20(11-16(17,18)19)10-12-9-13(15(2,3)4)6-7-14(12)21/h12-13H,5-11H2,1-4H3.
What are the key properties of 4-tert-butyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one?
4-tert-butyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one has a molecular weight of 307.40 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one is sourced from PubChem (CID 62611877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).