4-methylidene-1-(2,2,2-trifluoroethylamino)hexan-2-one

C9H14F3NO — CID 116588753

IUPAC4-methylidene-1-(2,2,2-trifluoroethylamino)hexan-2-one
SMILESC=C(CC)CC(=O)CNCC(F)(F)F
InChIInChI=1S/C9H14F3NO/c1-3-7(2)4-8(14)5-13-6-9(10,11)12/h13H,2-6H2,1H3
InChIKeyCSJRWJQPBVNIFM-UHFFFAOYSA-N
MW209.21 g/mol
LogP2.06
Rot. Bonds6

About 4-methylidene-1-(2,2,2-trifluoroethylamino)hexan-2-one

4-methylidene-1-(2,2,2-trifluoroethylamino)hexan-2-one (PubChem CID 116588753) has the molecular formula C9H14F3NO and a molecular weight of 209.21 g/mol. Its IUPAC name is 4-methylidene-1-(2,2,2-trifluoroethylamino)hexan-2-one.

Molecular Properties

Compound Name4-methylidene-1-(2,2,2-trifluoroethylamino)hexan-2-one
PubChem CID116588753
Molecular FormulaC9H14F3NO
Molecular Weight209.21 g/mol
Exact Mass209.10
IUPAC Name4-methylidene-1-(2,2,2-trifluoroethylamino)hexan-2-one
SMILESC=C(CC)CC(=O)CNCC(F)(F)F
InChIInChI=1S/C9H14F3NO/c1-3-7(2)4-8(14)5-13-6-9(10,11)12/h13H,2-6H2,1H3
InChIKeyCSJRWJQPBVNIFM-UHFFFAOYSA-N
XLogP2.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.21
LogP ≤ 52.06
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 4-methylidene-1-(2,2,2-trifluoroethylamino)hexan-2-one?
The IUPAC name of 4-methylidene-1-(2,2,2-trifluoroethylamino)hexan-2-one (CID 116588753) is 4-methylidene-1-(2,2,2-trifluoroethylamino)hexan-2-one.
What is the SMILES notation for 4-methylidene-1-(2,2,2-trifluoroethylamino)hexan-2-one?
The canonical SMILES for 4-methylidene-1-(2,2,2-trifluoroethylamino)hexan-2-one is C=C(CC)CC(=O)CNCC(F)(F)F.
What is the InChIKey of 4-methylidene-1-(2,2,2-trifluoroethylamino)hexan-2-one?
The InChIKey is CSJRWJQPBVNIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO/c1-3-7(2)4-8(14)5-13-6-9(10,11)12/h13H,2-6H2,1H3.
What are the key properties of 4-methylidene-1-(2,2,2-trifluoroethylamino)hexan-2-one?
4-methylidene-1-(2,2,2-trifluoroethylamino)hexan-2-one has a molecular weight of 209.21 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-1-(2,2,2-trifluoroethylamino)hexan-2-one is sourced from PubChem (CID 116588753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).