6,6,6-trifluoro-3,5-diiminohexan-2-one

C6H7F3N2O — CID 123221131

IUPAC6,6,6-trifluoro-3,5-diiminohexan-2-one
SMILES[H]/N=C(/C/C(=N\[H])C(F)(F)F)C(C)=O
InChIInChI=1S/C6H7F3N2O/c1-3(12)4(10)2-5(11)6(7,8)9/h10-11H,2H2,1H3/b10-4-,11-5+
InChIKeyNENIJDNWFRZGCF-WIZYTBDYSA-N
MW180.13 g/mol
LogP1.57
Rot. Bonds3

About 6,6,6-trifluoro-3,5-diiminohexan-2-one

6,6,6-trifluoro-3,5-diiminohexan-2-one (PubChem CID 123221131) has the molecular formula C6H7F3N2O and a molecular weight of 180.13 g/mol. Its IUPAC name is 6,6,6-trifluoro-3,5-diiminohexan-2-one.

Molecular Properties

Compound Name6,6,6-trifluoro-3,5-diiminohexan-2-one
PubChem CID123221131
Molecular FormulaC6H7F3N2O
Molecular Weight180.13 g/mol
Exact Mass180.05
IUPAC Name6,6,6-trifluoro-3,5-diiminohexan-2-one
SMILES[H]/N=C(/C/C(=N\[H])C(F)(F)F)C(C)=O
InChIInChI=1S/C6H7F3N2O/c1-3(12)4(10)2-5(11)6(7,8)9/h10-11H,2H2,1H3/b10-4-,11-5+
InChIKeyNENIJDNWFRZGCF-WIZYTBDYSA-N
XLogP1.57
TPSA64.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.13
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-imino-4,4-dimethylpentanoic acid
CID 148878932
4,4,4-trifluoro-1-(furan-2-yl)-3-iminobutan-1-one
CID 170314111
ethene;(Z)-3-imino-5-methylideneoct-6-en-2-one
CID 145093202
4,4,4-trifluoro-1-(2-hydroxy-5-methoxyphenyl)-3-iminobutan-1-one
CID 7279412
(E)-N,3-diethyl-4-imino-2-(trifluoromethyl)hex-2-enamide;ethane
CID 171493645
4-tert-butylimino-2-iminopentanoic acid
CID 123412428
acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 87799840
acetic acid;tris(2,2,2-trifluoroacetic acid)
CID 175705665
2,2-difluoropentan-3-imine
CID 123948481
guanidine;1,1,1-trifluoropropan-2-one
CID 161240070
3,5-diimino-6-phenylhexan-2-one
CID 123236815
pentane-2,4-dione;2,2,2-trifluoroacetic acid
CID 161201748

Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-3,5-diiminohexan-2-one?
The IUPAC name of 6,6,6-trifluoro-3,5-diiminohexan-2-one (CID 123221131) is 6,6,6-trifluoro-3,5-diiminohexan-2-one.
What is the SMILES notation for 6,6,6-trifluoro-3,5-diiminohexan-2-one?
The canonical SMILES for 6,6,6-trifluoro-3,5-diiminohexan-2-one is [H]/N=C(/C/C(=N\[H])C(F)(F)F)C(C)=O.
What is the InChIKey of 6,6,6-trifluoro-3,5-diiminohexan-2-one?
The InChIKey is NENIJDNWFRZGCF-WIZYTBDYSA-N. The full InChI is InChI=1S/C6H7F3N2O/c1-3(12)4(10)2-5(11)6(7,8)9/h10-11H,2H2,1H3/b10-4-,11-5+.
What are the key properties of 6,6,6-trifluoro-3,5-diiminohexan-2-one?
6,6,6-trifluoro-3,5-diiminohexan-2-one has a molecular weight of 180.13 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-3,5-diiminohexan-2-one is sourced from PubChem (CID 123221131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).