4-hydroxy-3-(trifluoromethyl)pent-3-en-2-one

C6H7F3O2 — CID 130727216

IUPAC4-hydroxy-3-(trifluoromethyl)pent-3-en-2-one
SMILESCC(=O)C(=C(C)O)C(F)(F)F
InChIInChI=1S/C6H7F3O2/c1-3(10)5(4(2)11)6(7,8)9/h10H,1-2H3
InChIKeyNRUKASRIZGQZGT-UHFFFAOYSA-N
MW168.11 g/mol
LogP1.97
Rot. Bonds1

About 4-hydroxy-3-(trifluoromethyl)pent-3-en-2-one

4-hydroxy-3-(trifluoromethyl)pent-3-en-2-one (PubChem CID 130727216) has the molecular formula C6H7F3O2 and a molecular weight of 168.11 g/mol. Its IUPAC name is 4-hydroxy-3-(trifluoromethyl)pent-3-en-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(trifluoromethyl)pent-3-en-2-one
PubChem CID130727216
Molecular FormulaC6H7F3O2
Molecular Weight168.11 g/mol
Exact Mass168.04
IUPAC Name4-hydroxy-3-(trifluoromethyl)pent-3-en-2-one
SMILESCC(=O)C(=C(C)O)C(F)(F)F
InChIInChI=1S/C6H7F3O2/c1-3(10)5(4(2)11)6(7,8)9/h10H,1-2H3
InChIKeyNRUKASRIZGQZGT-UHFFFAOYSA-N
XLogP1.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.11
LogP ≤ 51.97
H-Bond Donors ≤ 51
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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Related Compounds

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
acetic acid;tris(2,2,2-trifluoroacetic acid)
CID 175705665
3-chloro-5,5,5-trifluoro-4-hydroxypent-3-en-2-one
CID 7147675
methanol;1,1,1-trifluoropropan-2-one
CID 143449036
bromo(trifluoro)methane;2-oxopropanoic acid
CID 174527725
acetic acid;2,2,2-trifluoroacetamide
CID 172805732
lithium;acetic acid;2,2,2-trifluoroacetate
CID 89314712
acetic acid;formic acid;2,2,2-trifluoroacetic acid
CID 162535427
2-methylprop-2-enoic acid;2,2,2-trifluoroacetic acid
CID 157277340
1,1,1-trifluoro-3-hydroxy-4-methylpent-3-en-2-one
CID 163474865

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(trifluoromethyl)pent-3-en-2-one?
The IUPAC name of 4-hydroxy-3-(trifluoromethyl)pent-3-en-2-one (CID 130727216) is 4-hydroxy-3-(trifluoromethyl)pent-3-en-2-one.
What is the SMILES notation for 4-hydroxy-3-(trifluoromethyl)pent-3-en-2-one?
The canonical SMILES for 4-hydroxy-3-(trifluoromethyl)pent-3-en-2-one is CC(=O)C(=C(C)O)C(F)(F)F.
What is the InChIKey of 4-hydroxy-3-(trifluoromethyl)pent-3-en-2-one?
The InChIKey is NRUKASRIZGQZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O2/c1-3(10)5(4(2)11)6(7,8)9/h10H,1-2H3.
What are the key properties of 4-hydroxy-3-(trifluoromethyl)pent-3-en-2-one?
4-hydroxy-3-(trifluoromethyl)pent-3-en-2-one has a molecular weight of 168.11 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(trifluoromethyl)pent-3-en-2-one is sourced from PubChem (CID 130727216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).