ethyl 3-(aminomethyl)-4-fluorobutanoate

C7H14FNO2 — CID 105432080

IUPACethyl 3-(aminomethyl)-4-fluorobutanoate
SMILESCCOC(=O)CC(CN)CF
InChIInChI=1S/C7H14FNO2/c1-2-11-7(10)3-6(4-8)5-9/h6H,2-5,9H2,1H3
InChIKeyKUHCMVQRONSQGG-UHFFFAOYSA-N
MW163.19 g/mol
LogP0.48
Rot. Bonds5

About ethyl 3-(aminomethyl)-4-fluorobutanoate

ethyl 3-(aminomethyl)-4-fluorobutanoate (PubChem CID 105432080) has the molecular formula C7H14FNO2 and a molecular weight of 163.19 g/mol. Its IUPAC name is ethyl 3-(aminomethyl)-4-fluorobutanoate.

Molecular Properties

Compound Nameethyl 3-(aminomethyl)-4-fluorobutanoate
PubChem CID105432080
Molecular FormulaC7H14FNO2
Molecular Weight163.19 g/mol
Exact Mass163.10
IUPAC Nameethyl 3-(aminomethyl)-4-fluorobutanoate
SMILESCCOC(=O)CC(CN)CF
InChIInChI=1S/C7H14FNO2/c1-2-11-7(10)3-6(4-8)5-9/h6H,2-5,9H2,1H3
InChIKeyKUHCMVQRONSQGG-UHFFFAOYSA-N
XLogP0.48
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.19
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(aminomethyl)-4-fluorobutanoate?
The IUPAC name of ethyl 3-(aminomethyl)-4-fluorobutanoate (CID 105432080) is ethyl 3-(aminomethyl)-4-fluorobutanoate.
What is the SMILES notation for ethyl 3-(aminomethyl)-4-fluorobutanoate?
The canonical SMILES for ethyl 3-(aminomethyl)-4-fluorobutanoate is CCOC(=O)CC(CN)CF.
What is the InChIKey of ethyl 3-(aminomethyl)-4-fluorobutanoate?
The InChIKey is KUHCMVQRONSQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14FNO2/c1-2-11-7(10)3-6(4-8)5-9/h6H,2-5,9H2,1H3.
What are the key properties of ethyl 3-(aminomethyl)-4-fluorobutanoate?
ethyl 3-(aminomethyl)-4-fluorobutanoate has a molecular weight of 163.19 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(aminomethyl)-4-fluorobutanoate is sourced from PubChem (CID 105432080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).