ethyl 2-(2-aminoethyl)-3-fluorobutanoate

C8H16FNO2 — CID 105436897

IUPACethyl 2-(2-aminoethyl)-3-fluorobutanoate
SMILESCCOC(=O)C(CCN)C(C)F
InChIInChI=1S/C8H16FNO2/c1-3-12-8(11)7(4-5-10)6(2)9/h6-7H,3-5,10H2,1-2H3
InChIKeyCDLRKNIAASVDHO-UHFFFAOYSA-N
MW177.22 g/mol
LogP0.87
Rot. Bonds5

About ethyl 2-(2-aminoethyl)-3-fluorobutanoate

ethyl 2-(2-aminoethyl)-3-fluorobutanoate (PubChem CID 105436897) has the molecular formula C8H16FNO2 and a molecular weight of 177.22 g/mol. Its IUPAC name is ethyl 2-(2-aminoethyl)-3-fluorobutanoate.

Molecular Properties

Compound Nameethyl 2-(2-aminoethyl)-3-fluorobutanoate
PubChem CID105436897
Molecular FormulaC8H16FNO2
Molecular Weight177.22 g/mol
Exact Mass177.12
IUPAC Nameethyl 2-(2-aminoethyl)-3-fluorobutanoate
SMILESCCOC(=O)C(CCN)C(C)F
InChIInChI=1S/C8H16FNO2/c1-3-12-8(11)7(4-5-10)6(2)9/h6-7H,3-5,10H2,1-2H3
InChIKeyCDLRKNIAASVDHO-UHFFFAOYSA-N
XLogP0.87
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-aminoethyl)-3-fluorobutanoate?
The IUPAC name of ethyl 2-(2-aminoethyl)-3-fluorobutanoate (CID 105436897) is ethyl 2-(2-aminoethyl)-3-fluorobutanoate.
What is the SMILES notation for ethyl 2-(2-aminoethyl)-3-fluorobutanoate?
The canonical SMILES for ethyl 2-(2-aminoethyl)-3-fluorobutanoate is CCOC(=O)C(CCN)C(C)F.
What is the InChIKey of ethyl 2-(2-aminoethyl)-3-fluorobutanoate?
The InChIKey is CDLRKNIAASVDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16FNO2/c1-3-12-8(11)7(4-5-10)6(2)9/h6-7H,3-5,10H2,1-2H3.
What are the key properties of ethyl 2-(2-aminoethyl)-3-fluorobutanoate?
ethyl 2-(2-aminoethyl)-3-fluorobutanoate has a molecular weight of 177.22 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-aminoethyl)-3-fluorobutanoate is sourced from PubChem (CID 105436897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).