dimethyl-[(Z)-5,5,5-trifluoro-4-oxopent-2-en-3-yl]azanium

C7H11F3NO+ — CID 139246011

IUPACdimethyl-[(Z)-5,5,5-trifluoro-4-oxopent-2-en-3-yl]azanium
SMILESC/C=C(/C(=O)C(F)(F)F)[NH+](C)C
InChIInChI=1S/C7H10F3NO/c1-4-5(11(2)3)6(12)7(8,9)10/h4H,1-3H3/p+1/b5-4-
InChIKeyUGSOQGJYWGAZDS-PLNGDYQASA-O
MW182.16 g/mol
LogP0.17
Rot. Bonds2

About dimethyl-[(Z)-5,5,5-trifluoro-4-oxopent-2-en-3-yl]azanium

dimethyl-[(Z)-5,5,5-trifluoro-4-oxopent-2-en-3-yl]azanium (PubChem CID 139246011) has the molecular formula C7H11F3NO+ and a molecular weight of 182.16 g/mol. Its IUPAC name is dimethyl-[(Z)-5,5,5-trifluoro-4-oxopent-2-en-3-yl]azanium.

Molecular Properties

Compound Namedimethyl-[(Z)-5,5,5-trifluoro-4-oxopent-2-en-3-yl]azanium
PubChem CID139246011
Molecular FormulaC7H11F3NO+
Molecular Weight182.16 g/mol
Exact Mass182.08
IUPAC Namedimethyl-[(Z)-5,5,5-trifluoro-4-oxopent-2-en-3-yl]azanium
SMILESC/C=C(/C(=O)C(F)(F)F)[NH+](C)C
InChIInChI=1S/C7H10F3NO/c1-4-5(11(2)3)6(12)7(8,9)10/h4H,1-3H3/p+1/b5-4-
InChIKeyUGSOQGJYWGAZDS-PLNGDYQASA-O
XLogP0.17
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.16
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[(Z)-5,5,5-trifluoro-4-oxopent-2-en-3-yl]azanium?
The IUPAC name of dimethyl-[(Z)-5,5,5-trifluoro-4-oxopent-2-en-3-yl]azanium (CID 139246011) is dimethyl-[(Z)-5,5,5-trifluoro-4-oxopent-2-en-3-yl]azanium.
What is the SMILES notation for dimethyl-[(Z)-5,5,5-trifluoro-4-oxopent-2-en-3-yl]azanium?
The canonical SMILES for dimethyl-[(Z)-5,5,5-trifluoro-4-oxopent-2-en-3-yl]azanium is C/C=C(/C(=O)C(F)(F)F)[NH+](C)C.
What is the InChIKey of dimethyl-[(Z)-5,5,5-trifluoro-4-oxopent-2-en-3-yl]azanium?
The InChIKey is UGSOQGJYWGAZDS-PLNGDYQASA-O. The full InChI is InChI=1S/C7H10F3NO/c1-4-5(11(2)3)6(12)7(8,9)10/h4H,1-3H3/p+1/b5-4-.
What are the key properties of dimethyl-[(Z)-5,5,5-trifluoro-4-oxopent-2-en-3-yl]azanium?
dimethyl-[(Z)-5,5,5-trifluoro-4-oxopent-2-en-3-yl]azanium has a molecular weight of 182.16 g/mol, XLogP of 0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(Z)-5,5,5-trifluoro-4-oxopent-2-en-3-yl]azanium is sourced from PubChem (CID 139246011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).