5,5,6,6,7,7,7-heptafluoro-3-hydroxy-4-oxo-2-(2,2,2-trifluoroacetyl)hept-2-enenitrile

C9HF10NO3 — CID 154321221

IUPAC5,5,6,6,7,7,7-heptafluoro-3-hydroxy-4-oxo-2-(2,2,2-trifluoroacetyl)hept-2-enenitrile
SMILESN#CC(C(=O)C(F)(F)F)=C(O)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9HF10NO3/c10-6(11,8(15,16)9(17,18)19)5(23)3(21)2(1-20)4(22)7(12,13)14/h21H
InChIKeyZAZXIDIVGCFHCG-UHFFFAOYSA-N
MW361.09 g/mol
LogP2.86
Rot. Bonds4

About 5,5,6,6,7,7,7-heptafluoro-3-hydroxy-4-oxo-2-(2,2,2-trifluoroacetyl)hept-2-enenitrile

5,5,6,6,7,7,7-heptafluoro-3-hydroxy-4-oxo-2-(2,2,2-trifluoroacetyl)hept-2-enenitrile (PubChem CID 154321221) has the molecular formula C9HF10NO3 and a molecular weight of 361.09 g/mol. Its IUPAC name is 5,5,6,6,7,7,7-heptafluoro-3-hydroxy-4-oxo-2-(2,2,2-trifluoroacetyl)hept-2-enenitrile.

Molecular Properties

Compound Name5,5,6,6,7,7,7-heptafluoro-3-hydroxy-4-oxo-2-(2,2,2-trifluoroacetyl)hept-2-enenitrile
PubChem CID154321221
Molecular FormulaC9HF10NO3
Molecular Weight361.09 g/mol
Exact Mass360.98
IUPAC Name5,5,6,6,7,7,7-heptafluoro-3-hydroxy-4-oxo-2-(2,2,2-trifluoroacetyl)hept-2-enenitrile
SMILESN#CC(C(=O)C(F)(F)F)=C(O)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9HF10NO3/c10-6(11,8(15,16)9(17,18)19)5(23)3(21)2(1-20)4(22)7(12,13)14/h21H
InChIKeyZAZXIDIVGCFHCG-UHFFFAOYSA-N
XLogP2.86
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.09
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

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(Z)-3-amino-4-methyl-2-(2,2,3,3,3-pentafluoropropanoyl)pent-2-enenitrile
CID 117064003
acetonitrile;bis(2,2,2-trifluoroacetic acid)
CID 162064133
sodium;hydride;methyl (Z)-2-cyano-4,4,4-trifluoro-3-hydroxybut-2-enoate
CID 173140327
2-cyano-3,4,5,5,5-pentafluoro-4-(fluoromethyl)pent-2-enoic acid
CID 173091300
(2,2,2-trifluoroacetyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 156768944
butane;2,2,3,3,4,4,4-heptafluorobutanoic acid
CID 173358412
1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluorononane-4,6-dione
CID 617328
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontafluoro(1,2-13C2)hexadecanoic acid
CID 165363579
acetonitrile;methanol;2,2,2-trifluoroacetic acid;hydrate
CID 173127305
3-chloro-2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononanoic acid
CID 165364716
(Z)-2-(2,2-dimethylpropanoyl)-3-hydroxy-4,4-dimethylpent-2-enenitrile
CID 15554300

Frequently Asked Questions

What is the IUPAC name of 5,5,6,6,7,7,7-heptafluoro-3-hydroxy-4-oxo-2-(2,2,2-trifluoroacetyl)hept-2-enenitrile?
The IUPAC name of 5,5,6,6,7,7,7-heptafluoro-3-hydroxy-4-oxo-2-(2,2,2-trifluoroacetyl)hept-2-enenitrile (CID 154321221) is 5,5,6,6,7,7,7-heptafluoro-3-hydroxy-4-oxo-2-(2,2,2-trifluoroacetyl)hept-2-enenitrile.
What is the SMILES notation for 5,5,6,6,7,7,7-heptafluoro-3-hydroxy-4-oxo-2-(2,2,2-trifluoroacetyl)hept-2-enenitrile?
The canonical SMILES for 5,5,6,6,7,7,7-heptafluoro-3-hydroxy-4-oxo-2-(2,2,2-trifluoroacetyl)hept-2-enenitrile is N#CC(C(=O)C(F)(F)F)=C(O)C(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 5,5,6,6,7,7,7-heptafluoro-3-hydroxy-4-oxo-2-(2,2,2-trifluoroacetyl)hept-2-enenitrile?
The InChIKey is ZAZXIDIVGCFHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9HF10NO3/c10-6(11,8(15,16)9(17,18)19)5(23)3(21)2(1-20)4(22)7(12,13)14/h21H.
What are the key properties of 5,5,6,6,7,7,7-heptafluoro-3-hydroxy-4-oxo-2-(2,2,2-trifluoroacetyl)hept-2-enenitrile?
5,5,6,6,7,7,7-heptafluoro-3-hydroxy-4-oxo-2-(2,2,2-trifluoroacetyl)hept-2-enenitrile has a molecular weight of 361.09 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6,6,7,7,7-heptafluoro-3-hydroxy-4-oxo-2-(2,2,2-trifluoroacetyl)hept-2-enenitrile is sourced from PubChem (CID 154321221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).