3-chloro-1,1,1-trifluoro-4-methoxybut-3-en-2-one

C5H4ClF3O2 — CID 57157017

IUPAC3-chloro-1,1,1-trifluoro-4-methoxybut-3-en-2-one
SMILESCOC=C(Cl)C(=O)C(F)(F)F
InChIInChI=1S/C5H4ClF3O2/c1-11-2-3(6)4(10)5(7,8)9/h2H,1H3
InChIKeyCMUIHOOAIQBOIK-UHFFFAOYSA-N
MW188.53 g/mol
LogP1.84
Rot. Bonds2

About 3-chloro-1,1,1-trifluoro-4-methoxybut-3-en-2-one

3-chloro-1,1,1-trifluoro-4-methoxybut-3-en-2-one (PubChem CID 57157017) has the molecular formula C5H4ClF3O2 and a molecular weight of 188.53 g/mol. Its IUPAC name is 3-chloro-1,1,1-trifluoro-4-methoxybut-3-en-2-one.

Molecular Properties

Compound Name3-chloro-1,1,1-trifluoro-4-methoxybut-3-en-2-one
PubChem CID57157017
Molecular FormulaC5H4ClF3O2
Molecular Weight188.53 g/mol
Exact Mass187.99
IUPAC Name3-chloro-1,1,1-trifluoro-4-methoxybut-3-en-2-one
SMILESCOC=C(Cl)C(=O)C(F)(F)F
InChIInChI=1S/C5H4ClF3O2/c1-11-2-3(6)4(10)5(7,8)9/h2H,1H3
InChIKeyCMUIHOOAIQBOIK-UHFFFAOYSA-N
XLogP1.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.53
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1,1,1-trifluoro-4-methoxybut-3-en-2-one?
The IUPAC name of 3-chloro-1,1,1-trifluoro-4-methoxybut-3-en-2-one (CID 57157017) is 3-chloro-1,1,1-trifluoro-4-methoxybut-3-en-2-one.
What is the SMILES notation for 3-chloro-1,1,1-trifluoro-4-methoxybut-3-en-2-one?
The canonical SMILES for 3-chloro-1,1,1-trifluoro-4-methoxybut-3-en-2-one is COC=C(Cl)C(=O)C(F)(F)F.
What is the InChIKey of 3-chloro-1,1,1-trifluoro-4-methoxybut-3-en-2-one?
The InChIKey is CMUIHOOAIQBOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClF3O2/c1-11-2-3(6)4(10)5(7,8)9/h2H,1H3.
What are the key properties of 3-chloro-1,1,1-trifluoro-4-methoxybut-3-en-2-one?
3-chloro-1,1,1-trifluoro-4-methoxybut-3-en-2-one has a molecular weight of 188.53 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1,1,1-trifluoro-4-methoxybut-3-en-2-one is sourced from PubChem (CID 57157017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).