2-[1-(2,4-dichloro-5-fluorophenyl)ethyl-methylamino]butanoic acid

C13H16Cl2FNO2 — CID 65067845

IUPAC2-[1-(2,4-dichloro-5-fluorophenyl)ethyl-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C13H16Cl2FNO2/c1-4-12(13(18)19)17(3)7(2)8-5-11(16)10(15)6-9(8)14/h5-7,12H,4H2,1-3H3,(H,18,19)
InChIKeyPBXFBFZDFUZWMM-UHFFFAOYSA-N
MW308.18 g/mol
LogP3.99
Rot. Bonds5

About 2-[1-(2,4-dichloro-5-fluorophenyl)ethyl-methylamino]butanoic acid

2-[1-(2,4-dichloro-5-fluorophenyl)ethyl-methylamino]butanoic acid (PubChem CID 65067845) has the molecular formula C13H16Cl2FNO2 and a molecular weight of 308.18 g/mol. Its IUPAC name is 2-[1-(2,4-dichloro-5-fluorophenyl)ethyl-methylamino]butanoic acid.

Molecular Properties

Compound Name2-[1-(2,4-dichloro-5-fluorophenyl)ethyl-methylamino]butanoic acid
PubChem CID65067845
Molecular FormulaC13H16Cl2FNO2
Molecular Weight308.18 g/mol
Exact Mass307.05
IUPAC Name2-[1-(2,4-dichloro-5-fluorophenyl)ethyl-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C13H16Cl2FNO2/c1-4-12(13(18)19)17(3)7(2)8-5-11(16)10(15)6-9(8)14/h5-7,12H,4H2,1-3H3,(H,18,19)
InChIKeyPBXFBFZDFUZWMM-UHFFFAOYSA-N
XLogP3.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dichloro-5-fluorophenyl)ethyl-methylamino]butanoic acid?
The IUPAC name of 2-[1-(2,4-dichloro-5-fluorophenyl)ethyl-methylamino]butanoic acid (CID 65067845) is 2-[1-(2,4-dichloro-5-fluorophenyl)ethyl-methylamino]butanoic acid.
What is the SMILES notation for 2-[1-(2,4-dichloro-5-fluorophenyl)ethyl-methylamino]butanoic acid?
The canonical SMILES for 2-[1-(2,4-dichloro-5-fluorophenyl)ethyl-methylamino]butanoic acid is CCC(C(=O)O)N(C)C(C)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 2-[1-(2,4-dichloro-5-fluorophenyl)ethyl-methylamino]butanoic acid?
The InChIKey is PBXFBFZDFUZWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2FNO2/c1-4-12(13(18)19)17(3)7(2)8-5-11(16)10(15)6-9(8)14/h5-7,12H,4H2,1-3H3,(H,18,19).
What are the key properties of 2-[1-(2,4-dichloro-5-fluorophenyl)ethyl-methylamino]butanoic acid?
2-[1-(2,4-dichloro-5-fluorophenyl)ethyl-methylamino]butanoic acid has a molecular weight of 308.18 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dichloro-5-fluorophenyl)ethyl-methylamino]butanoic acid is sourced from PubChem (CID 65067845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).