ethyl 4,4,4-trifluoro-3,3-bis(prop-2-ynoxy)butanoate

C12H13F3O4 — CID 132579779

IUPACethyl 4,4,4-trifluoro-3,3-bis(prop-2-ynoxy)butanoate
SMILESC#CCOC(CC(=O)OCC)(OCC#C)C(F)(F)F
InChIInChI=1S/C12H13F3O4/c1-4-7-18-11(12(13,14)15,19-8-5-2)9-10(16)17-6-3/h1-2H,6-9H2,3H3
InChIKeyQXWBDXUXJJRSRM-UHFFFAOYSA-N
MW278.23 g/mol
LogP1.50
Rot. Bonds7

About ethyl 4,4,4-trifluoro-3,3-bis(prop-2-ynoxy)butanoate

ethyl 4,4,4-trifluoro-3,3-bis(prop-2-ynoxy)butanoate (PubChem CID 132579779) has the molecular formula C12H13F3O4 and a molecular weight of 278.23 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-3,3-bis(prop-2-ynoxy)butanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-3,3-bis(prop-2-ynoxy)butanoate
PubChem CID132579779
Molecular FormulaC12H13F3O4
Molecular Weight278.23 g/mol
Exact Mass278.08
IUPAC Nameethyl 4,4,4-trifluoro-3,3-bis(prop-2-ynoxy)butanoate
SMILESC#CCOC(CC(=O)OCC)(OCC#C)C(F)(F)F
InChIInChI=1S/C12H13F3O4/c1-4-7-18-11(12(13,14)15,19-8-5-2)9-10(16)17-6-3/h1-2H,6-9H2,3H3
InChIKeyQXWBDXUXJJRSRM-UHFFFAOYSA-N
XLogP1.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 4,4,4-trifluoro-3,3-bis(prop-2-ynoxy)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3-Diethoxy-4,4,4-trifluorobutanoic acid ethyl ester
CID 18931719
Ethyl 4,4,4-trifluoro-3,3-bis(pent-2-ynoxy)butanoate
CID 132579780
Ethyl 2-[2-(trifluoromethyl)-1,3-dioxan-2-yl]acetate
CID 132579782
Ethyl 2,2-difluoro-3,3-dimethoxybutanoate
CID 91502716
2,2,2-Trifluoroethyl 3-propoxycarbonyloxypropanoate
CID 130278737
Propyl 4,4,4-trifluoro-3,3-dipropoxybutanoate
CID 132579777
Butyl 3,3-dibutoxy-4,4,4-trifluorobutanoate
CID 132579778
Ethyl 4,4,5,5,5-pentafluoro-3,3-bis(prop-2-ynoxy)pentanoate
CID 132579781
3,3-Diethoxy-4,4,4-trifluorobutanoic acid
CID 171692237

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-3,3-bis(prop-2-ynoxy)butanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-3,3-bis(prop-2-ynoxy)butanoate (CID 132579779) is ethyl 4,4,4-trifluoro-3,3-bis(prop-2-ynoxy)butanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-3,3-bis(prop-2-ynoxy)butanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-3,3-bis(prop-2-ynoxy)butanoate is C#CCOC(CC(=O)OCC)(OCC#C)C(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-3,3-bis(prop-2-ynoxy)butanoate?
The InChIKey is QXWBDXUXJJRSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O4/c1-4-7-18-11(12(13,14)15,19-8-5-2)9-10(16)17-6-3/h1-2H,6-9H2,3H3.
What are the key properties of ethyl 4,4,4-trifluoro-3,3-bis(prop-2-ynoxy)butanoate?
ethyl 4,4,4-trifluoro-3,3-bis(prop-2-ynoxy)butanoate has a molecular weight of 278.23 g/mol, XLogP of 1.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-3,3-bis(prop-2-ynoxy)butanoate is sourced from PubChem (CID 132579779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).