3-chloro-5,5,5-trifluoro-4-hydroxypent-3-en-2-one

C5H4ClF3O2 — CID 7147675

IUPAC3-chloro-5,5,5-trifluoro-4-hydroxypent-3-en-2-one
SMILESCC(=O)C(Cl)=C(O)C(F)(F)F
InChIInChI=1S/C5H4ClF3O2/c1-2(10)3(6)4(11)5(7,8)9/h11H,1H3
InChIKeyKTCMHFINRNYQPY-UHFFFAOYSA-N
MW188.53 g/mol
LogP2.15
Rot. Bonds1

About 3-chloro-5,5,5-trifluoro-4-hydroxypent-3-en-2-one

3-chloro-5,5,5-trifluoro-4-hydroxypent-3-en-2-one (PubChem CID 7147675) has the molecular formula C5H4ClF3O2 and a molecular weight of 188.53 g/mol. Its IUPAC name is 3-chloro-5,5,5-trifluoro-4-hydroxypent-3-en-2-one.

Molecular Properties

Compound Name3-chloro-5,5,5-trifluoro-4-hydroxypent-3-en-2-one
PubChem CID7147675
Molecular FormulaC5H4ClF3O2
Molecular Weight188.53 g/mol
Exact Mass187.99
IUPAC Name3-chloro-5,5,5-trifluoro-4-hydroxypent-3-en-2-one
SMILESCC(=O)C(Cl)=C(O)C(F)(F)F
InChIInChI=1S/C5H4ClF3O2/c1-2(10)3(6)4(11)5(7,8)9/h11H,1H3
InChIKeyKTCMHFINRNYQPY-UHFFFAOYSA-N
XLogP2.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.53
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-3-(trifluoromethyl)pent-3-en-2-one
CID 130727216
(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-methylpent-3-en-2-one
CID 134899533
acetic acid;chloro(trifluoro)methane
CID 88651424
bis(propan-2-one);2,2,2-trifluoroacetic acid
CID 175331855
acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 87799840
(E)-3,4-dichloropent-3-en-2-one
CID 118185098
acetic acid;tris(2,2,2-trifluoroacetic acid)
CID 175705665
5,5,5-trifluoro-4-hydroxy-3-methylsulfonylpent-3-en-2-one
CID 123297351
3-chloro-4-methoxypent-3-en-2-one
CID 522222
acetyl chloride;methane
CID 161264261
(Z)-5,5,5-trifluoro-4-hydroxy-3-phenylpent-3-en-2-one
CID 10962887
methanol;1,1,1-trifluoropropan-2-one
CID 143449036

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5,5,5-trifluoro-4-hydroxypent-3-en-2-one?
The IUPAC name of 3-chloro-5,5,5-trifluoro-4-hydroxypent-3-en-2-one (CID 7147675) is 3-chloro-5,5,5-trifluoro-4-hydroxypent-3-en-2-one.
What is the SMILES notation for 3-chloro-5,5,5-trifluoro-4-hydroxypent-3-en-2-one?
The canonical SMILES for 3-chloro-5,5,5-trifluoro-4-hydroxypent-3-en-2-one is CC(=O)C(Cl)=C(O)C(F)(F)F.
What is the InChIKey of 3-chloro-5,5,5-trifluoro-4-hydroxypent-3-en-2-one?
The InChIKey is KTCMHFINRNYQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClF3O2/c1-2(10)3(6)4(11)5(7,8)9/h11H,1H3.
What are the key properties of 3-chloro-5,5,5-trifluoro-4-hydroxypent-3-en-2-one?
3-chloro-5,5,5-trifluoro-4-hydroxypent-3-en-2-one has a molecular weight of 188.53 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5,5,5-trifluoro-4-hydroxypent-3-en-2-one is sourced from PubChem (CID 7147675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).