ethane;6,6,6-trifluoro-5-methyl-3-(methylamino)hexan-2-one

C12H26F3NO — CID 145087562

IUPACethane;6,6,6-trifluoro-5-methyl-3-(methylamino)hexan-2-one
SMILESCC.CC.CNC(CC(C)C(F)(F)F)C(C)=O
InChIInChI=1S/C8H14F3NO.2C2H6/c1-5(8(9,10)11)4-7(12-3)6(2)13;2*1-2/h5,7,12H,4H2,1-3H3;2*1-2H3
InChIKeyCGPSVMPFJYNXRC-UHFFFAOYSA-N
MW257.34 g/mol
LogP3.80
Rot. Bonds4

About ethane;6,6,6-trifluoro-5-methyl-3-(methylamino)hexan-2-one

ethane;6,6,6-trifluoro-5-methyl-3-(methylamino)hexan-2-one (PubChem CID 145087562) has the molecular formula C12H26F3NO and a molecular weight of 257.34 g/mol. Its IUPAC name is ethane;6,6,6-trifluoro-5-methyl-3-(methylamino)hexan-2-one.

Molecular Properties

Compound Nameethane;6,6,6-trifluoro-5-methyl-3-(methylamino)hexan-2-one
PubChem CID145087562
Molecular FormulaC12H26F3NO
Molecular Weight257.34 g/mol
Exact Mass257.20
IUPAC Nameethane;6,6,6-trifluoro-5-methyl-3-(methylamino)hexan-2-one
SMILESCC.CC.CNC(CC(C)C(F)(F)F)C(C)=O
InChIInChI=1S/C8H14F3NO.2C2H6/c1-5(8(9,10)11)4-7(12-3)6(2)13;2*1-2/h5,7,12H,4H2,1-3H3;2*1-2H3
InChIKeyCGPSVMPFJYNXRC-UHFFFAOYSA-N
XLogP3.80
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-5-methyl-3-(methylamino)hexan-2-one
CID 59960251
1,1,1-Trifluoro-4-methyl-2-(propan-2-ylamino)pentan-3-one
CID 18739772
7,7-Difluoro-2-methyl-5-(propan-2-ylamino)heptan-3-one
CID 20766372
(3S)-3-amino-1,1,1-trifluoro-5-methylhexan-2-one
CID 28820187
(1S)-1-(4,4-difluorocyclohexyl)-1-(methylamino)propan-2-one
CID 59115403
N-(6,6,6-trifluoro-2-methyl-4-oxohexan-3-yl)acetamide
CID 88125026
(3S)-6,6,6-trifluoro-3-(methylamino)-5-(trifluoromethyl)hexan-2-one
CID 89230316
5,5,5-Trifluoro-4-methyl-3-(methylamino)pentan-2-one
CID 118122117
2-Methyl-1-[1-(2,2,2-trifluoroethylamino)cyclopropyl]propan-1-one
CID 121400525
2,2,2-trifluoro-N-(5-methyl-2-oxohexan-3-yl)acetamide
CID 123478584
7,7,7-Trifluoro-2-methyl-4-(propan-2-ylamino)heptan-3-one
CID 130433887
7,7,7-Trifluoro-2,6-dimethyl-4-(propan-2-ylamino)heptan-3-one
CID 130433914

Frequently Asked Questions

What is the IUPAC name of ethane;6,6,6-trifluoro-5-methyl-3-(methylamino)hexan-2-one?
The IUPAC name of ethane;6,6,6-trifluoro-5-methyl-3-(methylamino)hexan-2-one (CID 145087562) is ethane;6,6,6-trifluoro-5-methyl-3-(methylamino)hexan-2-one.
What is the SMILES notation for ethane;6,6,6-trifluoro-5-methyl-3-(methylamino)hexan-2-one?
The canonical SMILES for ethane;6,6,6-trifluoro-5-methyl-3-(methylamino)hexan-2-one is CC.CC.CNC(CC(C)C(F)(F)F)C(C)=O.
What is the InChIKey of ethane;6,6,6-trifluoro-5-methyl-3-(methylamino)hexan-2-one?
The InChIKey is CGPSVMPFJYNXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO.2C2H6/c1-5(8(9,10)11)4-7(12-3)6(2)13;2*1-2/h5,7,12H,4H2,1-3H3;2*1-2H3.
What are the key properties of ethane;6,6,6-trifluoro-5-methyl-3-(methylamino)hexan-2-one?
ethane;6,6,6-trifluoro-5-methyl-3-(methylamino)hexan-2-one has a molecular weight of 257.34 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6,6,6-trifluoro-5-methyl-3-(methylamino)hexan-2-one is sourced from PubChem (CID 145087562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).