2-methyl-6-[2-(trifluoromethyl)but-2-enylamino]heptan-4-one

C13H22F3NO — CID 123507856

IUPAC2-methyl-6-[2-(trifluoromethyl)but-2-enylamino]heptan-4-one
SMILESCC=C(CNC(C)CC(=O)CC(C)C)C(F)(F)F
InChIInChI=1S/C13H22F3NO/c1-5-11(13(14,15)16)8-17-10(4)7-12(18)6-9(2)3/h5,9-10,17H,6-8H2,1-4H3
InChIKeyKEMZAEALNOAAGP-UHFFFAOYSA-N
MW265.32 g/mol
LogP3.48
Rot. Bonds7

About 2-methyl-6-[2-(trifluoromethyl)but-2-enylamino]heptan-4-one

2-methyl-6-[2-(trifluoromethyl)but-2-enylamino]heptan-4-one (PubChem CID 123507856) has the molecular formula C13H22F3NO and a molecular weight of 265.32 g/mol. Its IUPAC name is 2-methyl-6-[2-(trifluoromethyl)but-2-enylamino]heptan-4-one.

Molecular Properties

Compound Name2-methyl-6-[2-(trifluoromethyl)but-2-enylamino]heptan-4-one
PubChem CID123507856
Molecular FormulaC13H22F3NO
Molecular Weight265.32 g/mol
Exact Mass265.17
IUPAC Name2-methyl-6-[2-(trifluoromethyl)but-2-enylamino]heptan-4-one
SMILESCC=C(CNC(C)CC(=O)CC(C)C)C(F)(F)F
InChIInChI=1S/C13H22F3NO/c1-5-11(13(14,15)16)8-17-10(4)7-12(18)6-9(2)3/h5,9-10,17H,6-8H2,1-4H3
InChIKeyKEMZAEALNOAAGP-UHFFFAOYSA-N
XLogP3.48
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[2-(trifluoromethyl)but-2-enylamino]heptan-4-one?
The IUPAC name of 2-methyl-6-[2-(trifluoromethyl)but-2-enylamino]heptan-4-one (CID 123507856) is 2-methyl-6-[2-(trifluoromethyl)but-2-enylamino]heptan-4-one.
What is the SMILES notation for 2-methyl-6-[2-(trifluoromethyl)but-2-enylamino]heptan-4-one?
The canonical SMILES for 2-methyl-6-[2-(trifluoromethyl)but-2-enylamino]heptan-4-one is CC=C(CNC(C)CC(=O)CC(C)C)C(F)(F)F.
What is the InChIKey of 2-methyl-6-[2-(trifluoromethyl)but-2-enylamino]heptan-4-one?
The InChIKey is KEMZAEALNOAAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO/c1-5-11(13(14,15)16)8-17-10(4)7-12(18)6-9(2)3/h5,9-10,17H,6-8H2,1-4H3.
What are the key properties of 2-methyl-6-[2-(trifluoromethyl)but-2-enylamino]heptan-4-one?
2-methyl-6-[2-(trifluoromethyl)but-2-enylamino]heptan-4-one has a molecular weight of 265.32 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[2-(trifluoromethyl)but-2-enylamino]heptan-4-one is sourced from PubChem (CID 123507856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).