methyl 4,4,4-trifluoro-3,3-dimethoxybutanoate

C7H11F3O4 — CID 2775539

IUPACmethyl 4,4,4-trifluoro-3,3-dimethoxybutanoate
SMILESCOC(=O)CC(OC)(OC)C(F)(F)F
InChIInChI=1S/C7H11F3O4/c1-12-5(11)4-6(13-2,14-3)7(8,9)10/h4H2,1-3H3
InChIKeyFVEATRVNFOHWGC-UHFFFAOYSA-N
MW216.15 g/mol
LogP1.10
Rot. Bonds4

About methyl 4,4,4-trifluoro-3,3-dimethoxybutanoate

methyl 4,4,4-trifluoro-3,3-dimethoxybutanoate (PubChem CID 2775539) has the molecular formula C7H11F3O4 and a molecular weight of 216.15 g/mol. Its IUPAC name is methyl 4,4,4-trifluoro-3,3-dimethoxybutanoate.

Molecular Properties

Compound Namemethyl 4,4,4-trifluoro-3,3-dimethoxybutanoate
PubChem CID2775539
Molecular FormulaC7H11F3O4
Molecular Weight216.15 g/mol
Exact Mass216.06
IUPAC Namemethyl 4,4,4-trifluoro-3,3-dimethoxybutanoate
SMILESCOC(=O)CC(OC)(OC)C(F)(F)F
InChIInChI=1S/C7H11F3O4/c1-12-5(11)4-6(13-2,14-3)7(8,9)10/h4H2,1-3H3
InChIKeyFVEATRVNFOHWGC-UHFFFAOYSA-N
XLogP1.10
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.15
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-fluoro-3,3,3-trimethoxypropanoate
CID 4962735
3,3-Diethoxy-4,4,4-trifluorobutanoic acid ethyl ester
CID 18931719
Ethyl 2-[2-(trifluoromethyl)-1,3-dioxan-2-yl]acetate
CID 132579782
Methyl 3,3-dimethoxybutanoate
CID 10899001
methyl (2R)-2-fluoro-3,3,3-trimethoxypropanoate
CID 7129475
Methyl 4,4-difluoro-3,3-dihydroxybutanoate
CID 13179262
Methyl 4,4-difluoro-3-hydroxy-3-methoxybutanoate
CID 13179268
Methyl 4,4,4-trifluoro-3-hydroxy-3-methoxybutanoate
CID 13179269
4,4,4-Trifluoro-3,3-dimethoxybutanoic acid
CID 14226379
Methyl 4,4,4-trifluoro-3-methoxybutanoate
CID 87203212
Ethyl 2,2-difluoro-3,3-dimethoxybutanoate
CID 91502716
Methyl 2,2-difluoro-3,3-dihydroxybutanoate
CID 91543242

Frequently Asked Questions

What is the IUPAC name of methyl 4,4,4-trifluoro-3,3-dimethoxybutanoate?
The IUPAC name of methyl 4,4,4-trifluoro-3,3-dimethoxybutanoate (CID 2775539) is methyl 4,4,4-trifluoro-3,3-dimethoxybutanoate.
What is the SMILES notation for methyl 4,4,4-trifluoro-3,3-dimethoxybutanoate?
The canonical SMILES for methyl 4,4,4-trifluoro-3,3-dimethoxybutanoate is COC(=O)CC(OC)(OC)C(F)(F)F.
What is the InChIKey of methyl 4,4,4-trifluoro-3,3-dimethoxybutanoate?
The InChIKey is FVEATRVNFOHWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O4/c1-12-5(11)4-6(13-2,14-3)7(8,9)10/h4H2,1-3H3.
What are the key properties of methyl 4,4,4-trifluoro-3,3-dimethoxybutanoate?
methyl 4,4,4-trifluoro-3,3-dimethoxybutanoate has a molecular weight of 216.15 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4,4-trifluoro-3,3-dimethoxybutanoate is sourced from PubChem (CID 2775539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).