3-[(2-chloro-6-fluorophenyl)methyl-ethylamino]butanoic acid

C13H17ClFNO2 — CID 55122605

IUPAC3-[(2-chloro-6-fluorophenyl)methyl-ethylamino]butanoic acid
SMILESCCN(Cc1c(F)cccc1Cl)C(C)CC(=O)O
InChIInChI=1S/C13H17ClFNO2/c1-3-16(9(2)7-13(17)18)8-10-11(14)5-4-6-12(10)15/h4-6,9H,3,7-8H2,1-2H3,(H,17,18)
InChIKeyIFSFCYRQFKVPMS-UHFFFAOYSA-N
MW273.73 g/mol
LogP3.16
Rot. Bonds6

About 3-[(2-chloro-6-fluorophenyl)methyl-ethylamino]butanoic acid

3-[(2-chloro-6-fluorophenyl)methyl-ethylamino]butanoic acid (PubChem CID 55122605) has the molecular formula C13H17ClFNO2 and a molecular weight of 273.73 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methyl-ethylamino]butanoic acid
PubChem CID55122605
Molecular FormulaC13H17ClFNO2
Molecular Weight273.73 g/mol
Exact Mass273.09
IUPAC Name3-[(2-chloro-6-fluorophenyl)methyl-ethylamino]butanoic acid
SMILESCCN(Cc1c(F)cccc1Cl)C(C)CC(=O)O
InChIInChI=1S/C13H17ClFNO2/c1-3-16(9(2)7-13(17)18)8-10-11(14)5-4-6-12(10)15/h4-6,9H,3,7-8H2,1-2H3,(H,17,18)
InChIKeyIFSFCYRQFKVPMS-UHFFFAOYSA-N
XLogP3.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.73
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl-ethylamino]butanoic acid?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl-ethylamino]butanoic acid (CID 55122605) is 3-[(2-chloro-6-fluorophenyl)methyl-ethylamino]butanoic acid.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methyl-ethylamino]butanoic acid?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl-ethylamino]butanoic acid is CCN(Cc1c(F)cccc1Cl)C(C)CC(=O)O.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methyl-ethylamino]butanoic acid?
The InChIKey is IFSFCYRQFKVPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO2/c1-3-16(9(2)7-13(17)18)8-10-11(14)5-4-6-12(10)15/h4-6,9H,3,7-8H2,1-2H3,(H,17,18).
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methyl-ethylamino]butanoic acid?
3-[(2-chloro-6-fluorophenyl)methyl-ethylamino]butanoic acid has a molecular weight of 273.73 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methyl-ethylamino]butanoic acid is sourced from PubChem (CID 55122605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).