1,1,1,2,2,3,3,7,7,7-decafluoro-6-(2,2,2-trifluoroethylimino)heptan-4-one

C9H4F13NO — CID 15051447

IUPAC1,1,1,2,2,3,3,7,7,7-decafluoro-6-(2,2,2-trifluoroethylimino)heptan-4-one
SMILESO=C(C/C(=N/CC(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H4F13NO/c10-5(11,12)2-23-3(7(15,16)17)1-4(24)6(13,14)8(18,19)9(20,21)22/h1-2H2/b23-3-
InChIKeyPXDCHNLGLIPENI-LNQJRUQSSA-N
MW389.11 g/mol
LogP4.34
Rot. Bonds5

About 1,1,1,2,2,3,3,7,7,7-decafluoro-6-(2,2,2-trifluoroethylimino)heptan-4-one

1,1,1,2,2,3,3,7,7,7-decafluoro-6-(2,2,2-trifluoroethylimino)heptan-4-one (PubChem CID 15051447) has the molecular formula C9H4F13NO and a molecular weight of 389.11 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,7,7,7-decafluoro-6-(2,2,2-trifluoroethylimino)heptan-4-one.

Molecular Properties

Compound Name1,1,1,2,2,3,3,7,7,7-decafluoro-6-(2,2,2-trifluoroethylimino)heptan-4-one
PubChem CID15051447
Molecular FormulaC9H4F13NO
Molecular Weight389.11 g/mol
Exact Mass389.01
IUPAC Name1,1,1,2,2,3,3,7,7,7-decafluoro-6-(2,2,2-trifluoroethylimino)heptan-4-one
SMILESO=C(C/C(=N/CC(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H4F13NO/c10-5(11,12)2-23-3(7(15,16)17)1-4(24)6(13,14)8(18,19)9(20,21)22/h1-2H2/b23-3-
InChIKeyPXDCHNLGLIPENI-LNQJRUQSSA-N
XLogP4.34
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.11
LogP ≤ 54.34
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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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,7,7,7-decafluoro-6-(2,2,2-trifluoroethylimino)heptan-4-one?
The IUPAC name of 1,1,1,2,2,3,3,7,7,7-decafluoro-6-(2,2,2-trifluoroethylimino)heptan-4-one (CID 15051447) is 1,1,1,2,2,3,3,7,7,7-decafluoro-6-(2,2,2-trifluoroethylimino)heptan-4-one.
What is the SMILES notation for 1,1,1,2,2,3,3,7,7,7-decafluoro-6-(2,2,2-trifluoroethylimino)heptan-4-one?
The canonical SMILES for 1,1,1,2,2,3,3,7,7,7-decafluoro-6-(2,2,2-trifluoroethylimino)heptan-4-one is O=C(C/C(=N/CC(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3,7,7,7-decafluoro-6-(2,2,2-trifluoroethylimino)heptan-4-one?
The InChIKey is PXDCHNLGLIPENI-LNQJRUQSSA-N. The full InChI is InChI=1S/C9H4F13NO/c10-5(11,12)2-23-3(7(15,16)17)1-4(24)6(13,14)8(18,19)9(20,21)22/h1-2H2/b23-3-.
What are the key properties of 1,1,1,2,2,3,3,7,7,7-decafluoro-6-(2,2,2-trifluoroethylimino)heptan-4-one?
1,1,1,2,2,3,3,7,7,7-decafluoro-6-(2,2,2-trifluoroethylimino)heptan-4-one has a molecular weight of 389.11 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,7,7,7-decafluoro-6-(2,2,2-trifluoroethylimino)heptan-4-one is sourced from PubChem (CID 15051447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).