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

C8H10F3IO2 — CID 134895295

IUPAC(Z)-4-butoxy-1,1,1-trifluoro-3-iodobut-3-en-2-one
SMILESCCCCO/C=C(\I)C(=O)C(F)(F)F
InChIInChI=1S/C8H10F3IO2/c1-2-3-4-14-5-6(12)7(13)8(9,10)11/h5H,2-4H2,1H3/b6-5-
InChIKeyIFOIIKPIFFYKPH-WAYWQWQTSA-N
MW322.06 g/mol
LogP3.21
Rot. Bonds5

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

(Z)-4-butoxy-1,1,1-trifluoro-3-iodobut-3-en-2-one (PubChem CID 134895295) has the molecular formula C8H10F3IO2 and a molecular weight of 322.06 g/mol. Its IUPAC name is (Z)-4-butoxy-1,1,1-trifluoro-3-iodobut-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-butoxy-1,1,1-trifluoro-3-iodobut-3-en-2-one
PubChem CID134895295
Molecular FormulaC8H10F3IO2
Molecular Weight322.06 g/mol
Exact Mass321.97
IUPAC Name(Z)-4-butoxy-1,1,1-trifluoro-3-iodobut-3-en-2-one
SMILESCCCCO/C=C(\I)C(=O)C(F)(F)F
InChIInChI=1S/C8H10F3IO2/c1-2-3-4-14-5-6(12)7(13)8(9,10)11/h5H,2-4H2,1H3/b6-5-
InChIKeyIFOIIKPIFFYKPH-WAYWQWQTSA-N
XLogP3.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.06
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E)-4-butoxy-1,1,1-trifluorobut-3-en-2-one
CID 5709626
Butoxyvinyl trifluoromethyl ketone
CID 2782641
(Z)-4-ethoxy-1,1,1-trifluoro-3-iodobut-3-en-2-one
CID 11380829
(Z)-4-ethoxy-1,1,1-trifluoro-3-(iodomethyl)but-3-en-2-one
CID 125477527
4-Butoxy-1,1-difluorobut-3-en-2-one
CID 86624087
(E)-4-butoxy-1,1-difluorobut-3-en-2-one
CID 87477944
(E)-4-ethoxy-1,1-difluoro-1-iodobut-3-en-2-one
CID 88533388
(E)-4-butoxy-1,1,1-trifluorobut-3-en-2-one;1-ethenoxybutane
CID 153332321
(Z)-4-butoxy-1,1,1-trifluorobut-3-en-2-one
CID 96338102
ethane;(E)-4-ethoxy-1,1-difluorobut-3-en-2-one
CID 156890371

Frequently Asked Questions

What is the IUPAC name of (Z)-4-butoxy-1,1,1-trifluoro-3-iodobut-3-en-2-one?
The IUPAC name of (Z)-4-butoxy-1,1,1-trifluoro-3-iodobut-3-en-2-one (CID 134895295) is (Z)-4-butoxy-1,1,1-trifluoro-3-iodobut-3-en-2-one.
What is the SMILES notation for (Z)-4-butoxy-1,1,1-trifluoro-3-iodobut-3-en-2-one?
The canonical SMILES for (Z)-4-butoxy-1,1,1-trifluoro-3-iodobut-3-en-2-one is CCCCO/C=C(\I)C(=O)C(F)(F)F.
What is the InChIKey of (Z)-4-butoxy-1,1,1-trifluoro-3-iodobut-3-en-2-one?
The InChIKey is IFOIIKPIFFYKPH-WAYWQWQTSA-N. The full InChI is InChI=1S/C8H10F3IO2/c1-2-3-4-14-5-6(12)7(13)8(9,10)11/h5H,2-4H2,1H3/b6-5-.
What are the key properties of (Z)-4-butoxy-1,1,1-trifluoro-3-iodobut-3-en-2-one?
(Z)-4-butoxy-1,1,1-trifluoro-3-iodobut-3-en-2-one has a molecular weight of 322.06 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-butoxy-1,1,1-trifluoro-3-iodobut-3-en-2-one is sourced from PubChem (CID 134895295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).