6,6,6-trifluoro-2-methyl-4-(propan-2-ylamino)hexan-3-one

C10H18F3NO — CID 176638453

IUPAC6,6,6-trifluoro-2-methyl-4-(propan-2-ylamino)hexan-3-one
SMILESCC(C)NC(CC(F)(F)F)C(=O)C(C)C
InChIInChI=1S/C10H18F3NO/c1-6(2)9(15)8(14-7(3)4)5-10(11,12)13/h6-8,14H,5H2,1-4H3
InChIKeyXABQDLCZQKHBCQ-UHFFFAOYSA-N
MW225.25 g/mol
LogP2.53
Rot. Bonds5

About 6,6,6-trifluoro-2-methyl-4-(propan-2-ylamino)hexan-3-one

6,6,6-trifluoro-2-methyl-4-(propan-2-ylamino)hexan-3-one (PubChem CID 176638453) has the molecular formula C10H18F3NO and a molecular weight of 225.25 g/mol. Its IUPAC name is 6,6,6-trifluoro-2-methyl-4-(propan-2-ylamino)hexan-3-one.

Molecular Properties

Compound Name6,6,6-trifluoro-2-methyl-4-(propan-2-ylamino)hexan-3-one
PubChem CID176638453
Molecular FormulaC10H18F3NO
Molecular Weight225.25 g/mol
Exact Mass225.13
IUPAC Name6,6,6-trifluoro-2-methyl-4-(propan-2-ylamino)hexan-3-one
SMILESCC(C)NC(CC(F)(F)F)C(=O)C(C)C
InChIInChI=1S/C10H18F3NO/c1-6(2)9(15)8(14-7(3)4)5-10(11,12)13/h6-8,14H,5H2,1-4H3
InChIKeyXABQDLCZQKHBCQ-UHFFFAOYSA-N
XLogP2.53
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-2-methyl-4-(propan-2-ylamino)hexan-3-one?
The IUPAC name of 6,6,6-trifluoro-2-methyl-4-(propan-2-ylamino)hexan-3-one (CID 176638453) is 6,6,6-trifluoro-2-methyl-4-(propan-2-ylamino)hexan-3-one.
What is the SMILES notation for 6,6,6-trifluoro-2-methyl-4-(propan-2-ylamino)hexan-3-one?
The canonical SMILES for 6,6,6-trifluoro-2-methyl-4-(propan-2-ylamino)hexan-3-one is CC(C)NC(CC(F)(F)F)C(=O)C(C)C.
What is the InChIKey of 6,6,6-trifluoro-2-methyl-4-(propan-2-ylamino)hexan-3-one?
The InChIKey is XABQDLCZQKHBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO/c1-6(2)9(15)8(14-7(3)4)5-10(11,12)13/h6-8,14H,5H2,1-4H3.
What are the key properties of 6,6,6-trifluoro-2-methyl-4-(propan-2-ylamino)hexan-3-one?
6,6,6-trifluoro-2-methyl-4-(propan-2-ylamino)hexan-3-one has a molecular weight of 225.25 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-2-methyl-4-(propan-2-ylamino)hexan-3-one is sourced from PubChem (CID 176638453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).