4-methyl-3-(2,2,2-trifluoroethylideneamino)pentan-2-one

C8H12F3NO — CID 123381766

IUPAC4-methyl-3-(2,2,2-trifluoroethylideneamino)pentan-2-one
SMILESCC(=O)C(/N=C/C(F)(F)F)C(C)C
InChIInChI=1S/C8H12F3NO/c1-5(2)7(6(3)13)12-4-8(9,10)11/h4-5,7H,1-3H3/b12-4+
InChIKeyRKYUAINSOJRXMN-UUILKARUSA-N
MW195.18 g/mol
LogP2.23
Rot. Bonds3

About 4-methyl-3-(2,2,2-trifluoroethylideneamino)pentan-2-one

4-methyl-3-(2,2,2-trifluoroethylideneamino)pentan-2-one (PubChem CID 123381766) has the molecular formula C8H12F3NO and a molecular weight of 195.18 g/mol. Its IUPAC name is 4-methyl-3-(2,2,2-trifluoroethylideneamino)pentan-2-one.

Molecular Properties

Compound Name4-methyl-3-(2,2,2-trifluoroethylideneamino)pentan-2-one
PubChem CID123381766
Molecular FormulaC8H12F3NO
Molecular Weight195.18 g/mol
Exact Mass195.09
IUPAC Name4-methyl-3-(2,2,2-trifluoroethylideneamino)pentan-2-one
SMILESCC(=O)C(/N=C/C(F)(F)F)C(C)C
InChIInChI=1S/C8H12F3NO/c1-5(2)7(6(3)13)12-4-8(9,10)11/h4-5,7H,1-3H3/b12-4+
InChIKeyRKYUAINSOJRXMN-UUILKARUSA-N
XLogP2.23
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Methyl-4-(2,2,2-trifluoroethylideneamino)hexan-3-one
CID 123430328
5,5,5-Trifluoro-4-(methyliminomethyl)pentan-2-one
CID 123532912

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2,2,2-trifluoroethylideneamino)pentan-2-one?
The IUPAC name of 4-methyl-3-(2,2,2-trifluoroethylideneamino)pentan-2-one (CID 123381766) is 4-methyl-3-(2,2,2-trifluoroethylideneamino)pentan-2-one.
What is the SMILES notation for 4-methyl-3-(2,2,2-trifluoroethylideneamino)pentan-2-one?
The canonical SMILES for 4-methyl-3-(2,2,2-trifluoroethylideneamino)pentan-2-one is CC(=O)C(/N=C/C(F)(F)F)C(C)C.
What is the InChIKey of 4-methyl-3-(2,2,2-trifluoroethylideneamino)pentan-2-one?
The InChIKey is RKYUAINSOJRXMN-UUILKARUSA-N. The full InChI is InChI=1S/C8H12F3NO/c1-5(2)7(6(3)13)12-4-8(9,10)11/h4-5,7H,1-3H3/b12-4+.
What are the key properties of 4-methyl-3-(2,2,2-trifluoroethylideneamino)pentan-2-one?
4-methyl-3-(2,2,2-trifluoroethylideneamino)pentan-2-one has a molecular weight of 195.18 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2,2,2-trifluoroethylideneamino)pentan-2-one is sourced from PubChem (CID 123381766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).