2-[(2-chloro-6-fluorophenyl)methyl-ethylamino]acetic acid

C11H13ClFNO2 — CID 39349019

IUPAC2-[(2-chloro-6-fluorophenyl)methyl-ethylamino]acetic acid
SMILESCCN(CC(=O)O)Cc1c(F)cccc1Cl
InChIInChI=1S/C11H13ClFNO2/c1-2-14(7-11(15)16)6-8-9(12)4-3-5-10(8)13/h3-5H,2,6-7H2,1H3,(H,15,16)
InChIKeyPWEKLSDRKXKALK-UHFFFAOYSA-N
MW245.68 g/mol
LogP2.39
Rot. Bonds5

About 2-[(2-chloro-6-fluorophenyl)methyl-ethylamino]acetic acid

2-[(2-chloro-6-fluorophenyl)methyl-ethylamino]acetic acid (PubChem CID 39349019) has the molecular formula C11H13ClFNO2 and a molecular weight of 245.68 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl-ethylamino]acetic acid
PubChem CID39349019
Molecular FormulaC11H13ClFNO2
Molecular Weight245.68 g/mol
Exact Mass245.06
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl-ethylamino]acetic acid
SMILESCCN(CC(=O)O)Cc1c(F)cccc1Cl
InChIInChI=1S/C11H13ClFNO2/c1-2-14(7-11(15)16)6-8-9(12)4-3-5-10(8)13/h3-5H,2,6-7H2,1H3,(H,15,16)
InChIKeyPWEKLSDRKXKALK-UHFFFAOYSA-N
XLogP2.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.68
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl-ethylamino]acetic acid?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl-ethylamino]acetic acid (CID 39349019) is 2-[(2-chloro-6-fluorophenyl)methyl-ethylamino]acetic acid.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl-ethylamino]acetic acid?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl-ethylamino]acetic acid is CCN(CC(=O)O)Cc1c(F)cccc1Cl.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl-ethylamino]acetic acid?
The InChIKey is PWEKLSDRKXKALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO2/c1-2-14(7-11(15)16)6-8-9(12)4-3-5-10(8)13/h3-5H,2,6-7H2,1H3,(H,15,16).
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl-ethylamino]acetic acid?
2-[(2-chloro-6-fluorophenyl)methyl-ethylamino]acetic acid has a molecular weight of 245.68 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methyl-ethylamino]acetic acid is sourced from PubChem (CID 39349019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).