1,1,1,2,2-pentafluoro-5-propan-2-yliminohexan-3-one

C9H12F5NO — CID 7147144

IUPAC1,1,1,2,2-pentafluoro-5-propan-2-yliminohexan-3-one
SMILESC/C(CC(=O)C(F)(F)C(F)(F)F)=N\C(C)C
InChIInChI=1S/C9H12F5NO/c1-5(2)15-6(3)4-7(16)8(10,11)9(12,13)14/h5H,4H2,1-3H3/b15-6+
InChIKeyXRULWFLZSUKXCK-GIDUJCDVSA-N
MW245.19 g/mol
LogP3.01
Rot. Bonds4

About 1,1,1,2,2-pentafluoro-5-propan-2-yliminohexan-3-one

1,1,1,2,2-pentafluoro-5-propan-2-yliminohexan-3-one (PubChem CID 7147144) has the molecular formula C9H12F5NO and a molecular weight of 245.19 g/mol. Its IUPAC name is 1,1,1,2,2-pentafluoro-5-propan-2-yliminohexan-3-one.

Molecular Properties

Compound Name1,1,1,2,2-pentafluoro-5-propan-2-yliminohexan-3-one
PubChem CID7147144
Molecular FormulaC9H12F5NO
Molecular Weight245.19 g/mol
Exact Mass245.08
IUPAC Name1,1,1,2,2-pentafluoro-5-propan-2-yliminohexan-3-one
SMILESC/C(CC(=O)C(F)(F)C(F)(F)F)=N\C(C)C
InChIInChI=1S/C9H12F5NO/c1-5(2)15-6(3)4-7(16)8(10,11)9(12,13)14/h5H,4H2,1-3H3/b15-6+
InChIKeyXRULWFLZSUKXCK-GIDUJCDVSA-N
XLogP3.01
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.19
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-Trifluoro-4-[2-[(5,5,5-trifluoro-4-oxopentan-2-ylidene)amino]propylimino]pentan-2-one
CID 227167
N,N'-Ethylenebis(trifluoroacetylacetoneimine)
CID 193293
N,N'-Butylenebis(5,5,5-trifluoro-4-oxopentan-2-imine)
CID 586813
N,N'-Ethylenebis(5,5,5-trifluoro-4-oxopentan-2-imine)
CID 597142
2-Pentanone, 1,1,1,5,5,5-hexafluoro-4-[(2,2,2-trifluoroethyl)imino]-
CID 15051445
1,1,1,2,2,6,6,6-Octafluoro-5-(2,2,2-trifluoroethylimino)hexan-3-one
CID 15051446
1,1,1,2,2,3,3,7,7,7-Decafluoro-6-(2,2,2-trifluoroethylimino)heptan-4-one
CID 15051447
6,6,6-Trifluoro-3-methyliminohexan-2-one
CID 91429249
1,1,1-Trifluoro-4-propyliminopentan-2-one
CID 118001960
1,1,5,5-Tetrafluoro-3-propan-2-yliminopentan-2-one
CID 125487257
Copper;1,1,1,5,5,5-hexafluoro-4-(2,2,2-trifluoroethylimino)pentan-2-one
CID 132054616
5,5,5-Trifluoro-4-propyliminopentan-2-one
CID 144821708

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2-pentafluoro-5-propan-2-yliminohexan-3-one?
The IUPAC name of 1,1,1,2,2-pentafluoro-5-propan-2-yliminohexan-3-one (CID 7147144) is 1,1,1,2,2-pentafluoro-5-propan-2-yliminohexan-3-one.
What is the SMILES notation for 1,1,1,2,2-pentafluoro-5-propan-2-yliminohexan-3-one?
The canonical SMILES for 1,1,1,2,2-pentafluoro-5-propan-2-yliminohexan-3-one is C/C(CC(=O)C(F)(F)C(F)(F)F)=N\C(C)C.
What is the InChIKey of 1,1,1,2,2-pentafluoro-5-propan-2-yliminohexan-3-one?
The InChIKey is XRULWFLZSUKXCK-GIDUJCDVSA-N. The full InChI is InChI=1S/C9H12F5NO/c1-5(2)15-6(3)4-7(16)8(10,11)9(12,13)14/h5H,4H2,1-3H3/b15-6+.
What are the key properties of 1,1,1,2,2-pentafluoro-5-propan-2-yliminohexan-3-one?
1,1,1,2,2-pentafluoro-5-propan-2-yliminohexan-3-one has a molecular weight of 245.19 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2-pentafluoro-5-propan-2-yliminohexan-3-one is sourced from PubChem (CID 7147144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).