(2-chloro-6-fluorophenyl)methyl 3-aminopropanoate

C10H11ClFNO2 — CID 94261005

IUPAC(2-chloro-6-fluorophenyl)methyl 3-aminopropanoate
SMILESNCCC(=O)OCc1c(F)cccc1Cl
InChIInChI=1S/C10H11ClFNO2/c11-8-2-1-3-9(12)7(8)6-15-10(14)4-5-13/h1-3H,4-6,13H2
InChIKeyRXCGVTQPEINXAS-UHFFFAOYSA-N
MW231.65 g/mol
LogP1.87
Rot. Bonds4

About (2-chloro-6-fluorophenyl)methyl 3-aminopropanoate

(2-chloro-6-fluorophenyl)methyl 3-aminopropanoate (PubChem CID 94261005) has the molecular formula C10H11ClFNO2 and a molecular weight of 231.65 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl 3-aminopropanoate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl 3-aminopropanoate
PubChem CID94261005
Molecular FormulaC10H11ClFNO2
Molecular Weight231.65 g/mol
Exact Mass231.05
IUPAC Name(2-chloro-6-fluorophenyl)methyl 3-aminopropanoate
SMILESNCCC(=O)OCc1c(F)cccc1Cl
InChIInChI=1S/C10H11ClFNO2/c11-8-2-1-3-9(12)7(8)6-15-10(14)4-5-13/h1-3H,4-6,13H2
InChIKeyRXCGVTQPEINXAS-UHFFFAOYSA-N
XLogP1.87
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.65
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl 3-aminopropanoate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl 3-aminopropanoate (CID 94261005) is (2-chloro-6-fluorophenyl)methyl 3-aminopropanoate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl 3-aminopropanoate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl 3-aminopropanoate is NCCC(=O)OCc1c(F)cccc1Cl.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl 3-aminopropanoate?
The InChIKey is RXCGVTQPEINXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFNO2/c11-8-2-1-3-9(12)7(8)6-15-10(14)4-5-13/h1-3H,4-6,13H2.
What are the key properties of (2-chloro-6-fluorophenyl)methyl 3-aminopropanoate?
(2-chloro-6-fluorophenyl)methyl 3-aminopropanoate has a molecular weight of 231.65 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl 3-aminopropanoate is sourced from PubChem (CID 94261005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).