5-methyl-4-(2,2,2-trifluoroethylideneamino)hexan-3-one

C9H14F3NO — CID 123430328

IUPAC5-methyl-4-(2,2,2-trifluoroethylideneamino)hexan-3-one
SMILESCCC(=O)C(/N=C/C(F)(F)F)C(C)C
InChIInChI=1S/C9H14F3NO/c1-4-7(14)8(6(2)3)13-5-9(10,11)12/h5-6,8H,4H2,1-3H3/b13-5+
InChIKeyIPNJXTVYNTZFHU-WLRTZDKTSA-N
MW209.21 g/mol
LogP2.62
Rot. Bonds4

About 5-methyl-4-(2,2,2-trifluoroethylideneamino)hexan-3-one

5-methyl-4-(2,2,2-trifluoroethylideneamino)hexan-3-one (PubChem CID 123430328) has the molecular formula C9H14F3NO and a molecular weight of 209.21 g/mol. Its IUPAC name is 5-methyl-4-(2,2,2-trifluoroethylideneamino)hexan-3-one.

Molecular Properties

Compound Name5-methyl-4-(2,2,2-trifluoroethylideneamino)hexan-3-one
PubChem CID123430328
Molecular FormulaC9H14F3NO
Molecular Weight209.21 g/mol
Exact Mass209.10
IUPAC Name5-methyl-4-(2,2,2-trifluoroethylideneamino)hexan-3-one
SMILESCCC(=O)C(/N=C/C(F)(F)F)C(C)C
InChIInChI=1S/C9H14F3NO/c1-4-7(14)8(6(2)3)13-5-9(10,11)12/h5-6,8H,4H2,1-3H3/b13-5+
InChIKeyIPNJXTVYNTZFHU-WLRTZDKTSA-N
XLogP2.62
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.21
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(2,2,2-trifluoroethylideneamino)hexan-3-one?
The IUPAC name of 5-methyl-4-(2,2,2-trifluoroethylideneamino)hexan-3-one (CID 123430328) is 5-methyl-4-(2,2,2-trifluoroethylideneamino)hexan-3-one.
What is the SMILES notation for 5-methyl-4-(2,2,2-trifluoroethylideneamino)hexan-3-one?
The canonical SMILES for 5-methyl-4-(2,2,2-trifluoroethylideneamino)hexan-3-one is CCC(=O)C(/N=C/C(F)(F)F)C(C)C.
What is the InChIKey of 5-methyl-4-(2,2,2-trifluoroethylideneamino)hexan-3-one?
The InChIKey is IPNJXTVYNTZFHU-WLRTZDKTSA-N. The full InChI is InChI=1S/C9H14F3NO/c1-4-7(14)8(6(2)3)13-5-9(10,11)12/h5-6,8H,4H2,1-3H3/b13-5+.
What are the key properties of 5-methyl-4-(2,2,2-trifluoroethylideneamino)hexan-3-one?
5-methyl-4-(2,2,2-trifluoroethylideneamino)hexan-3-one has a molecular weight of 209.21 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(2,2,2-trifluoroethylideneamino)hexan-3-one is sourced from PubChem (CID 123430328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).