(Z)-4-(dimethylamino)-1,1,1-trifluoro-3-iodobut-3-en-2-one

C6H7F3INO — CID 134996148

IUPAC(Z)-4-(dimethylamino)-1,1,1-trifluoro-3-iodobut-3-en-2-one
SMILESCN(C)/C=C(\I)C(=O)C(F)(F)F
InChIInChI=1S/C6H7F3INO/c1-11(2)3-4(10)5(12)6(7,8)9/h3H,1-2H3/b4-3-
InChIKeyMBAIRNLQTXZSDA-ARJAWSKDSA-N
MW293.03 g/mol
LogP1.96
Rot. Bonds2

About (Z)-4-(dimethylamino)-1,1,1-trifluoro-3-iodobut-3-en-2-one

(Z)-4-(dimethylamino)-1,1,1-trifluoro-3-iodobut-3-en-2-one (PubChem CID 134996148) has the molecular formula C6H7F3INO and a molecular weight of 293.03 g/mol. Its IUPAC name is (Z)-4-(dimethylamino)-1,1,1-trifluoro-3-iodobut-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-(dimethylamino)-1,1,1-trifluoro-3-iodobut-3-en-2-one
PubChem CID134996148
Molecular FormulaC6H7F3INO
Molecular Weight293.03 g/mol
Exact Mass292.95
IUPAC Name(Z)-4-(dimethylamino)-1,1,1-trifluoro-3-iodobut-3-en-2-one
SMILESCN(C)/C=C(\I)C(=O)C(F)(F)F
InChIInChI=1S/C6H7F3INO/c1-11(2)3-4(10)5(12)6(7,8)9/h3H,1-2H3/b4-3-
InChIKeyMBAIRNLQTXZSDA-ARJAWSKDSA-N
XLogP1.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.03
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 135009627
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CID 177424465
(E)-4-(dimethylamino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one
CID 132542566
4-(dimethylamino)-1,1,1-trifluoro-3-pyridin-4-ylbut-3-en-2-one
CID 70074758
2-(dimethylaminomethylidene)-4,4,5,5,5-pentafluoro-3-oxopentanenitrile
CID 59146508
(E)-1-N,1-N,1-N',1-N',3-N,3-N-hexamethyl-2-(trifluoromethyl)prop-2-ene-1,1,3-triamine
CID 141113523
(2E,4E)-5-(dimethylamino)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienenitrile
CID 75487701
N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid;hydrochloride
CID 159443818
[3-(dimethylamino)-2-(trifluoromethyl)prop-2-enylidene]-dimethylazanium chloride
CID 85377738
methyl (Z)-3-(dimethylamino)-2-(trifluoromethylsulfanyl)prop-2-enoate
CID 132500231
4,4,4-trifluoro-2,3-dioxobutanal
CID 167993212
1,1,1-trifluoro-3-methylbut-3-en-2-one
CID 15366138

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(dimethylamino)-1,1,1-trifluoro-3-iodobut-3-en-2-one?
The IUPAC name of (Z)-4-(dimethylamino)-1,1,1-trifluoro-3-iodobut-3-en-2-one (CID 134996148) is (Z)-4-(dimethylamino)-1,1,1-trifluoro-3-iodobut-3-en-2-one.
What is the SMILES notation for (Z)-4-(dimethylamino)-1,1,1-trifluoro-3-iodobut-3-en-2-one?
The canonical SMILES for (Z)-4-(dimethylamino)-1,1,1-trifluoro-3-iodobut-3-en-2-one is CN(C)/C=C(\I)C(=O)C(F)(F)F.
What is the InChIKey of (Z)-4-(dimethylamino)-1,1,1-trifluoro-3-iodobut-3-en-2-one?
The InChIKey is MBAIRNLQTXZSDA-ARJAWSKDSA-N. The full InChI is InChI=1S/C6H7F3INO/c1-11(2)3-4(10)5(12)6(7,8)9/h3H,1-2H3/b4-3-.
What are the key properties of (Z)-4-(dimethylamino)-1,1,1-trifluoro-3-iodobut-3-en-2-one?
(Z)-4-(dimethylamino)-1,1,1-trifluoro-3-iodobut-3-en-2-one has a molecular weight of 293.03 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(dimethylamino)-1,1,1-trifluoro-3-iodobut-3-en-2-one is sourced from PubChem (CID 134996148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).