methyl 3,3,4,4-tetrafluorobutanoate

C5H6F4O2 — CID 131228830

IUPACmethyl 3,3,4,4-tetrafluorobutanoate
SMILESCOC(=O)CC(F)(F)C(F)F
InChIInChI=1S/C5H6F4O2/c1-11-3(10)2-5(8,9)4(6)7/h4H,2H2,1H3
InChIKeyGTPVWDVQWXAULI-UHFFFAOYSA-N
MW174.09 g/mol
LogP1.45
Rot. Bonds3

About methyl 3,3,4,4-tetrafluorobutanoate

methyl 3,3,4,4-tetrafluorobutanoate (PubChem CID 131228830) has the molecular formula C5H6F4O2 and a molecular weight of 174.09 g/mol. Its IUPAC name is methyl 3,3,4,4-tetrafluorobutanoate.

Molecular Properties

Compound Namemethyl 3,3,4,4-tetrafluorobutanoate
PubChem CID131228830
Molecular FormulaC5H6F4O2
Molecular Weight174.09 g/mol
Exact Mass174.03
IUPAC Namemethyl 3,3,4,4-tetrafluorobutanoate
SMILESCOC(=O)CC(F)(F)C(F)F
InChIInChI=1S/C5H6F4O2/c1-11-3(10)2-5(8,9)4(6)7/h4H,2H2,1H3
InChIKeyGTPVWDVQWXAULI-UHFFFAOYSA-N
XLogP1.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.09
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze methyl 3,3,4,4-tetrafluorobutanoate 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

3,3,4,4-tetrafluorobutanoic acid
CID 29005286
methyl 4,4-difluoro-3,3-dimethylpentanoate
CID 139022480
methyl N-(2,2,3,3-tetrafluoropropyl)carbamate
CID 103528765
methyl 2-[1-(2,2,3,3-tetrafluoropropoxy)cyclobutyl]acetate
CID 103272552
methyl 2-[2-(2,2,3,3-tetrafluoropropylamino)-1,3-thiazol-4-yl]acetate
CID 106296025
methyl 3,3-diethoxybutanoate
CID 176648277
methyl 4,4-difluoro-3-oxobutanoate
CID 13179258
tert-butyl 2-(2,2,3,3-tetrafluoropropylamino)acetate
CID 106291499
methyl 5,5,6,6,6-pentafluoro-3-oxohexanoate
CID 141036944
methyl 3,3,5-trimethylhex-4-enoate
CID 22322855
methyl 3,3-dimethylpentanoate
CID 3757207
methyl 3-bromo-3-fluoropropanoate
CID 57075525

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,4,4-tetrafluorobutanoate?
The IUPAC name of methyl 3,3,4,4-tetrafluorobutanoate (CID 131228830) is methyl 3,3,4,4-tetrafluorobutanoate.
What is the SMILES notation for methyl 3,3,4,4-tetrafluorobutanoate?
The canonical SMILES for methyl 3,3,4,4-tetrafluorobutanoate is COC(=O)CC(F)(F)C(F)F.
What is the InChIKey of methyl 3,3,4,4-tetrafluorobutanoate?
The InChIKey is GTPVWDVQWXAULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F4O2/c1-11-3(10)2-5(8,9)4(6)7/h4H,2H2,1H3.
What are the key properties of methyl 3,3,4,4-tetrafluorobutanoate?
methyl 3,3,4,4-tetrafluorobutanoate has a molecular weight of 174.09 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,4,4-tetrafluorobutanoate is sourced from PubChem (CID 131228830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).