methyl 2,3,3,4,4-pentafluorobutanoate

C5H5F5O2 — CID 20600114

IUPACmethyl 2,3,3,4,4-pentafluorobutanoate
SMILESCOC(=O)C(F)C(F)(F)C(F)F
InChIInChI=1S/C5H5F5O2/c1-12-3(11)2(6)5(9,10)4(7)8/h2,4H,1H3
InChIKeyFEPHIGACKUXFTP-UHFFFAOYSA-N
MW192.08 g/mol
LogP1.40
Rot. Bonds3

About methyl 2,3,3,4,4-pentafluorobutanoate

methyl 2,3,3,4,4-pentafluorobutanoate (PubChem CID 20600114) has the molecular formula C5H5F5O2 and a molecular weight of 192.08 g/mol. Its IUPAC name is methyl 2,3,3,4,4-pentafluorobutanoate.

Molecular Properties

Compound Namemethyl 2,3,3,4,4-pentafluorobutanoate
PubChem CID20600114
Molecular FormulaC5H5F5O2
Molecular Weight192.08 g/mol
Exact Mass192.02
IUPAC Namemethyl 2,3,3,4,4-pentafluorobutanoate
SMILESCOC(=O)C(F)C(F)(F)C(F)F
InChIInChI=1S/C5H5F5O2/c1-12-3(11)2(6)5(9,10)4(7)8/h2,4H,1H3
InChIKeyFEPHIGACKUXFTP-UHFFFAOYSA-N
XLogP1.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.08
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 2,3,3,4,4-pentafluorobutanoate 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

Butanoic acid, 2,2,3,3,4,4,4-heptafluoro-, ethyl ester
CID 9644
Propanoic acid, 2,2,3,3,3-pentafluoro-, methyl ester
CID 9783
Methyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 67741
Propanoic acid, 2,2,3,3,3-pentafluoro-, ethyl ester
CID 67928
Methyl 2-(Trifluoromethyl)-3,3,3-trifluoropropionate
CID 9673
Ethyl 4,4,4-Trifluorobutyrate
CID 2733273
Butyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 137079
Methyl 2,3,3,3-tetrafluoropropanoate
CID 67840
Butyric acid, 4-fluoro-, methyl ester
CID 9841
2,2,2-Trifluoroethyl butanoate
CID 193290
Methyl 3,3,3-trifluoropropanoate
CID 2782392
Methyl 2,2,3,3-tetrafluoropropionate
CID 11355644

Frequently Asked Questions

What is the IUPAC name of methyl 2,3,3,4,4-pentafluorobutanoate?
The IUPAC name of methyl 2,3,3,4,4-pentafluorobutanoate (CID 20600114) is methyl 2,3,3,4,4-pentafluorobutanoate.
What is the SMILES notation for methyl 2,3,3,4,4-pentafluorobutanoate?
The canonical SMILES for methyl 2,3,3,4,4-pentafluorobutanoate is COC(=O)C(F)C(F)(F)C(F)F.
What is the InChIKey of methyl 2,3,3,4,4-pentafluorobutanoate?
The InChIKey is FEPHIGACKUXFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F5O2/c1-12-3(11)2(6)5(9,10)4(7)8/h2,4H,1H3.
What are the key properties of methyl 2,3,3,4,4-pentafluorobutanoate?
methyl 2,3,3,4,4-pentafluorobutanoate has a molecular weight of 192.08 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,3,4,4-pentafluorobutanoate is sourced from PubChem (CID 20600114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).