ethyl 3-(aminomethyl)-6-chloro-2-fluorobenzoate

C10H11ClFNO2 — CID 58483233

IUPACethyl 3-(aminomethyl)-6-chloro-2-fluorobenzoate
SMILESCCOC(=O)c1c(Cl)ccc(CN)c1F
InChIInChI=1S/C10H11ClFNO2/c1-2-15-10(14)8-7(11)4-3-6(5-13)9(8)12/h3-4H,2,5,13H2,1H3
InChIKeyHSQXWMNADXUWFI-UHFFFAOYSA-N
MW231.65 g/mol
LogP2.11
Rot. Bonds3

About ethyl 3-(aminomethyl)-6-chloro-2-fluorobenzoate

ethyl 3-(aminomethyl)-6-chloro-2-fluorobenzoate (PubChem CID 58483233) has the molecular formula C10H11ClFNO2 and a molecular weight of 231.65 g/mol. Its IUPAC name is ethyl 3-(aminomethyl)-6-chloro-2-fluorobenzoate.

Molecular Properties

Compound Nameethyl 3-(aminomethyl)-6-chloro-2-fluorobenzoate
PubChem CID58483233
Molecular FormulaC10H11ClFNO2
Molecular Weight231.65 g/mol
Exact Mass231.05
IUPAC Nameethyl 3-(aminomethyl)-6-chloro-2-fluorobenzoate
SMILESCCOC(=O)c1c(Cl)ccc(CN)c1F
InChIInChI=1S/C10H11ClFNO2/c1-2-15-10(14)8-7(11)4-3-6(5-13)9(8)12/h3-4H,2,5,13H2,1H3
InChIKeyHSQXWMNADXUWFI-UHFFFAOYSA-N
XLogP2.11
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.65
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(aminomethyl)-6-chloro-2-fluorobenzoate?
The IUPAC name of ethyl 3-(aminomethyl)-6-chloro-2-fluorobenzoate (CID 58483233) is ethyl 3-(aminomethyl)-6-chloro-2-fluorobenzoate.
What is the SMILES notation for ethyl 3-(aminomethyl)-6-chloro-2-fluorobenzoate?
The canonical SMILES for ethyl 3-(aminomethyl)-6-chloro-2-fluorobenzoate is CCOC(=O)c1c(Cl)ccc(CN)c1F.
What is the InChIKey of ethyl 3-(aminomethyl)-6-chloro-2-fluorobenzoate?
The InChIKey is HSQXWMNADXUWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFNO2/c1-2-15-10(14)8-7(11)4-3-6(5-13)9(8)12/h3-4H,2,5,13H2,1H3.
What are the key properties of ethyl 3-(aminomethyl)-6-chloro-2-fluorobenzoate?
ethyl 3-(aminomethyl)-6-chloro-2-fluorobenzoate has a molecular weight of 231.65 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(aminomethyl)-6-chloro-2-fluorobenzoate is sourced from PubChem (CID 58483233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).