(3E)-3-(ethoxymethylidene)-1,1,1-trifluoropentan-2-one

C8H11F3O2 — CID 11665576

IUPAC(3E)-3-(ethoxymethylidene)-1,1,1-trifluoropentan-2-one
SMILESCCO/C=C(\CC)C(=O)C(F)(F)F
InChIInChI=1S/C8H11F3O2/c1-3-6(5-13-4-2)7(12)8(9,10)11/h5H,3-4H2,1-2H3/b6-5+
InChIKeyMVCUJRLOFOCVKS-AATRIKPKSA-N
MW196.17 g/mol
LogP2.45
Rot. Bonds4

About (3E)-3-(ethoxymethylidene)-1,1,1-trifluoropentan-2-one

(3E)-3-(ethoxymethylidene)-1,1,1-trifluoropentan-2-one (PubChem CID 11665576) has the molecular formula C8H11F3O2 and a molecular weight of 196.17 g/mol. Its IUPAC name is (3E)-3-(ethoxymethylidene)-1,1,1-trifluoropentan-2-one.

Molecular Properties

Compound Name(3E)-3-(ethoxymethylidene)-1,1,1-trifluoropentan-2-one
PubChem CID11665576
Molecular FormulaC8H11F3O2
Molecular Weight196.17 g/mol
Exact Mass196.07
IUPAC Name(3E)-3-(ethoxymethylidene)-1,1,1-trifluoropentan-2-one
SMILESCCO/C=C(\CC)C(=O)C(F)(F)F
InChIInChI=1S/C8H11F3O2/c1-3-6(5-13-4-2)7(12)8(9,10)11/h5H,3-4H2,1-2H3/b6-5+
InChIKeyMVCUJRLOFOCVKS-AATRIKPKSA-N
XLogP2.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.17
LogP ≤ 52.45
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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Related Compounds

ethyl (2E)-2-(ethoxymethylidene)butanoate
CID 88955284
butan-2-yl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate
CID 151787281
(4E)-4-(ethoxymethylidene)-1-methoxyhexan-3-one
CID 142682528
(2E)-1-cyclopentyl-2-(ethoxymethylidene)butan-1-one
CID 165483859
ethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate;ethyl 4,4,4-trifluoro-3-oxobutanoate
CID 160938422
(2E)-1-(2,2-dimethylcyclopropyl)-2-(ethoxymethylidene)butan-1-one
CID 165474318
4-ethoxy-1,1,1-trifluorobut-3-en-2-one
CID 159823844
ethyl 4-bromo-2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate
CID 154747063
methyl 3-(ethoxymethylidene)-4-methylpent-4-enoate
CID 135132678
ethyl (E)-2-(aminomethyl)-3-ethoxyprop-2-enoate
CID 142510711
ethyl 4,4,4-trifluoro-2-(methoxymethylidene)-3-oxobutanoate
CID 74965881
ethyl (E)-2-ethyl-4,4,4-trifluorobut-2-enoate
CID 10821704

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(ethoxymethylidene)-1,1,1-trifluoropentan-2-one?
The IUPAC name of (3E)-3-(ethoxymethylidene)-1,1,1-trifluoropentan-2-one (CID 11665576) is (3E)-3-(ethoxymethylidene)-1,1,1-trifluoropentan-2-one.
What is the SMILES notation for (3E)-3-(ethoxymethylidene)-1,1,1-trifluoropentan-2-one?
The canonical SMILES for (3E)-3-(ethoxymethylidene)-1,1,1-trifluoropentan-2-one is CCO/C=C(\CC)C(=O)C(F)(F)F.
What is the InChIKey of (3E)-3-(ethoxymethylidene)-1,1,1-trifluoropentan-2-one?
The InChIKey is MVCUJRLOFOCVKS-AATRIKPKSA-N. The full InChI is InChI=1S/C8H11F3O2/c1-3-6(5-13-4-2)7(12)8(9,10)11/h5H,3-4H2,1-2H3/b6-5+.
What are the key properties of (3E)-3-(ethoxymethylidene)-1,1,1-trifluoropentan-2-one?
(3E)-3-(ethoxymethylidene)-1,1,1-trifluoropentan-2-one has a molecular weight of 196.17 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(ethoxymethylidene)-1,1,1-trifluoropentan-2-one is sourced from PubChem (CID 11665576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).