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

C16H28F3NO — CID 62613203

IUPAC4-tert-butyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one
SMILESCC(C)N(CC1CC(C(C)(C)C)CCC1=O)CC(F)(F)F
InChIInChI=1S/C16H28F3NO/c1-11(2)20(10-16(17,18)19)9-12-8-13(15(3,4)5)6-7-14(12)21/h11-13H,6-10H2,1-5H3
InChIKeyDUABGCYCPUIYRB-UHFFFAOYSA-N
MW307.40 g/mol
LogP4.29
Rot. Bonds4

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

4-tert-butyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one (PubChem CID 62613203) has the molecular formula C16H28F3NO and a molecular weight of 307.40 g/mol. Its IUPAC name is 4-tert-butyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-tert-butyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one
PubChem CID62613203
Molecular FormulaC16H28F3NO
Molecular Weight307.40 g/mol
Exact Mass307.21
IUPAC Name4-tert-butyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one
SMILESCC(C)N(CC1CC(C(C)(C)C)CCC1=O)CC(F)(F)F
InChIInChI=1S/C16H28F3NO/c1-11(2)20(10-16(17,18)19)9-12-8-13(15(3,4)5)6-7-14(12)21/h11-13H,6-10H2,1-5H3
InChIKeyDUABGCYCPUIYRB-UHFFFAOYSA-N
XLogP4.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one?
The IUPAC name of 4-tert-butyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one (CID 62613203) is 4-tert-butyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one.
What is the SMILES notation for 4-tert-butyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one?
The canonical SMILES for 4-tert-butyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one is CC(C)N(CC1CC(C(C)(C)C)CCC1=O)CC(F)(F)F.
What is the InChIKey of 4-tert-butyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one?
The InChIKey is DUABGCYCPUIYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F3NO/c1-11(2)20(10-16(17,18)19)9-12-8-13(15(3,4)5)6-7-14(12)21/h11-13H,6-10H2,1-5H3.
What are the key properties of 4-tert-butyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one?
4-tert-butyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one has a molecular weight of 307.40 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one is sourced from PubChem (CID 62613203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).