8-[bis(trifluoromethyl)amino]-3,3,5,5-tetramethyloctan-2-one

C14H23F6NO — CID 89305944

IUPAC8-[bis(trifluoromethyl)amino]-3,3,5,5-tetramethyloctan-2-one
SMILESCC(=O)C(C)(C)CC(C)(C)CCCN(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H23F6NO/c1-10(22)12(4,5)9-11(2,3)7-6-8-21(13(15,16)17)14(18,19)20/h6-9H2,1-5H3
InChIKeyWSQJFKPZPJEREF-UHFFFAOYSA-N
MW335.33 g/mol
LogP5.14
Rot. Bonds7

About 8-[bis(trifluoromethyl)amino]-3,3,5,5-tetramethyloctan-2-one

8-[bis(trifluoromethyl)amino]-3,3,5,5-tetramethyloctan-2-one (PubChem CID 89305944) has the molecular formula C14H23F6NO and a molecular weight of 335.33 g/mol. Its IUPAC name is 8-[bis(trifluoromethyl)amino]-3,3,5,5-tetramethyloctan-2-one.

Molecular Properties

Compound Name8-[bis(trifluoromethyl)amino]-3,3,5,5-tetramethyloctan-2-one
PubChem CID89305944
Molecular FormulaC14H23F6NO
Molecular Weight335.33 g/mol
Exact Mass335.17
IUPAC Name8-[bis(trifluoromethyl)amino]-3,3,5,5-tetramethyloctan-2-one
SMILESCC(=O)C(C)(C)CC(C)(C)CCCN(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H23F6NO/c1-10(22)12(4,5)9-11(2,3)7-6-8-21(13(15,16)17)14(18,19)20/h6-9H2,1-5H3
InChIKeyWSQJFKPZPJEREF-UHFFFAOYSA-N
XLogP5.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.33
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N,N-bis(trifluoromethyl)butan-1-amine;3,3,5,5-tetramethylhexan-2-one
CID 143602636
(4R)-7-(diethylamino)-2,2-dimethyl-4-(trifluoromethyl)heptan-3-one
CID 153445193
2-[[Ethyl(2,2,2-trifluoroethyl)amino]methyl]cycloheptan-1-one
CID 55094541
4-Tert-butyl-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one
CID 62611874
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
4-Tert-butyl-2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one
CID 62613532
4,4-Dimethyl-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one
CID 64399769
2-[[Ethyl(2,2,2-trifluoroethyl)amino]methyl]-4,4-dimethylcyclohexan-1-one
CID 64400775
4,4-Dimethyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one
CID 64400974
4,4-Dimethyl-2-[[methyl(3,3,3-trifluoropropyl)amino]methyl]cyclohexan-1-one
CID 65530075
2-[[Methyl(3,3,3-trifluoropropyl)amino]methyl]cycloheptan-1-one
CID 65530461

Frequently Asked Questions

What is the IUPAC name of 8-[bis(trifluoromethyl)amino]-3,3,5,5-tetramethyloctan-2-one?
The IUPAC name of 8-[bis(trifluoromethyl)amino]-3,3,5,5-tetramethyloctan-2-one (CID 89305944) is 8-[bis(trifluoromethyl)amino]-3,3,5,5-tetramethyloctan-2-one.
What is the SMILES notation for 8-[bis(trifluoromethyl)amino]-3,3,5,5-tetramethyloctan-2-one?
The canonical SMILES for 8-[bis(trifluoromethyl)amino]-3,3,5,5-tetramethyloctan-2-one is CC(=O)C(C)(C)CC(C)(C)CCCN(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 8-[bis(trifluoromethyl)amino]-3,3,5,5-tetramethyloctan-2-one?
The InChIKey is WSQJFKPZPJEREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F6NO/c1-10(22)12(4,5)9-11(2,3)7-6-8-21(13(15,16)17)14(18,19)20/h6-9H2,1-5H3.
What are the key properties of 8-[bis(trifluoromethyl)amino]-3,3,5,5-tetramethyloctan-2-one?
8-[bis(trifluoromethyl)amino]-3,3,5,5-tetramethyloctan-2-one has a molecular weight of 335.33 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[bis(trifluoromethyl)amino]-3,3,5,5-tetramethyloctan-2-one is sourced from PubChem (CID 89305944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).