6,6,6-trifluoro-3-methyliminohexan-2-one

C7H10F3NO — CID 91429249

IUPAC6,6,6-trifluoro-3-methyliminohexan-2-one
SMILESC/N=C(/CCC(F)(F)F)C(C)=O
InChIInChI=1S/C7H10F3NO/c1-5(12)6(11-2)3-4-7(8,9)10/h3-4H2,1-2H3/b11-6-
InChIKeyRSODQCWRYFQVBQ-WDZFZDKYSA-N
MW181.16 g/mol
LogP1.99
Rot. Bonds3

About 6,6,6-trifluoro-3-methyliminohexan-2-one

6,6,6-trifluoro-3-methyliminohexan-2-one (PubChem CID 91429249) has the molecular formula C7H10F3NO and a molecular weight of 181.16 g/mol. Its IUPAC name is 6,6,6-trifluoro-3-methyliminohexan-2-one.

Molecular Properties

Compound Name6,6,6-trifluoro-3-methyliminohexan-2-one
PubChem CID91429249
Molecular FormulaC7H10F3NO
Molecular Weight181.16 g/mol
Exact Mass181.07
IUPAC Name6,6,6-trifluoro-3-methyliminohexan-2-one
SMILESC/N=C(/CCC(F)(F)F)C(C)=O
InChIInChI=1S/C7H10F3NO/c1-5(12)6(11-2)3-4-7(8,9)10/h3-4H2,1-2H3/b11-6-
InChIKeyRSODQCWRYFQVBQ-WDZFZDKYSA-N
XLogP1.99
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.16
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1,1,1,2,2,6,6,6-Octafluoro-5-(2,2,2-trifluoroethylimino)hexan-3-one
CID 15051446
1,1,1-Trifluoro-4-propyliminopentan-2-one
CID 118001960
1,1,5,5-Tetrafluoro-3-propan-2-yliminopentan-2-one
CID 125487257
5,5,5-Trifluoro-4-propyliminopentan-2-one
CID 144821708
1,1,1-Trifluoro-3-iminohexan-2-one
CID 175457934
5,5,5-Trifluoro-4-methyliminopentan-2-one
CID 176049046
1,1,1,2,2-Pentafluoro-5-propan-2-yliminohexan-3-one
CID 7147144
1,1,1-Trifluoro-4-propan-2-yliminopentan-2-one
CID 7147347
1,1,1-Trifluoro-4-methyliminopentan-2-one
CID 7392506
1,1,1,5,5,5-Hexafluoro-4-hexyliminopentan-2-one
CID 101035310
4-Methyliminohexan-2-one
CID 22968350
5-Methyliminohexan-3-one
CID 23564170

Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-3-methyliminohexan-2-one?
The IUPAC name of 6,6,6-trifluoro-3-methyliminohexan-2-one (CID 91429249) is 6,6,6-trifluoro-3-methyliminohexan-2-one.
What is the SMILES notation for 6,6,6-trifluoro-3-methyliminohexan-2-one?
The canonical SMILES for 6,6,6-trifluoro-3-methyliminohexan-2-one is C/N=C(/CCC(F)(F)F)C(C)=O.
What is the InChIKey of 6,6,6-trifluoro-3-methyliminohexan-2-one?
The InChIKey is RSODQCWRYFQVBQ-WDZFZDKYSA-N. The full InChI is InChI=1S/C7H10F3NO/c1-5(12)6(11-2)3-4-7(8,9)10/h3-4H2,1-2H3/b11-6-.
What are the key properties of 6,6,6-trifluoro-3-methyliminohexan-2-one?
6,6,6-trifluoro-3-methyliminohexan-2-one has a molecular weight of 181.16 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-3-methyliminohexan-2-one is sourced from PubChem (CID 91429249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).