propyl 2-fluoroacetate

C5H9FO2 — CID 24957

IUPACpropyl 2-fluoroacetate
SMILESCCCOC(=O)CF
InChIInChI=1S/C5H9FO2/c1-2-3-8-5(7)4-6/h2-4H2,1H3
InChIKeyIRWIXUQVVIFUPL-UHFFFAOYSA-N
MW120.12 g/mol
LogP0.91
Rot. Bonds3

About propyl 2-fluoroacetate

propyl 2-fluoroacetate (PubChem CID 24957) has the molecular formula C5H9FO2 and a molecular weight of 120.12 g/mol. Its IUPAC name is propyl 2-fluoroacetate.

Molecular Properties

Compound Namepropyl 2-fluoroacetate
PubChem CID24957
Molecular FormulaC5H9FO2
Molecular Weight120.12 g/mol
Exact Mass120.06
IUPAC Namepropyl 2-fluoroacetate
SMILESCCCOC(=O)CF
InChIInChI=1S/C5H9FO2/c1-2-3-8-5(7)4-6/h2-4H2,1H3
InChIKeyIRWIXUQVVIFUPL-UHFFFAOYSA-N
XLogP0.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.12
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethoxyethyl 2-fluoroacetate
CID 88537895
methane;propyl butanoate
CID 157187060
dipropyl 4,7-dioxodecanedioate
CID 174356334
propyl 3-hydroxypropanoate
CID 12778693
propyl 2,4-difluoro-3-oxobutanoate
CID 165358271
propyl 3-aminobutanoate
CID 43247954
ethyl 2-fluoroacetate;propanoic acid
CID 175746164
3-oxo-3-propoxypropanoate
CID 71358122
4-O-(2-hydroxyethyl) 1-O-propyl butanedioate
CID 87981334
bismuthane;propyl pentanoate
CID 174550006
propyl 2,2,4-trifluoro-3-oxobutanoate
CID 87974740
2,2-difluoroacetic acid;ethyl 2-fluoroacetate
CID 174837153

Frequently Asked Questions

What is the IUPAC name of propyl 2-fluoroacetate?
The IUPAC name of propyl 2-fluoroacetate (CID 24957) is propyl 2-fluoroacetate.
What is the SMILES notation for propyl 2-fluoroacetate?
The canonical SMILES for propyl 2-fluoroacetate is CCCOC(=O)CF.
What is the InChIKey of propyl 2-fluoroacetate?
The InChIKey is IRWIXUQVVIFUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9FO2/c1-2-3-8-5(7)4-6/h2-4H2,1H3.
What are the key properties of propyl 2-fluoroacetate?
propyl 2-fluoroacetate has a molecular weight of 120.12 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-fluoroacetate is sourced from PubChem (CID 24957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).