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

C15H20Cl2FNO2 — CID 65058875

IUPAC4-[1-(2,4-dichloro-5-fluorophenyl)ethyl-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C15H20Cl2FNO2/c1-9(2)19(6-4-5-15(20)21)10(3)11-7-14(18)13(17)8-12(11)16/h7-10H,4-6H2,1-3H3,(H,20,21)
InChIKeyUEVPIYWTBJLJQK-UHFFFAOYSA-N
MW336.23 g/mol
LogP4.77
Rot. Bonds7

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

4-[1-(2,4-dichloro-5-fluorophenyl)ethyl-propan-2-ylamino]butanoic acid (PubChem CID 65058875) has the molecular formula C15H20Cl2FNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is 4-[1-(2,4-dichloro-5-fluorophenyl)ethyl-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[1-(2,4-dichloro-5-fluorophenyl)ethyl-propan-2-ylamino]butanoic acid
PubChem CID65058875
Molecular FormulaC15H20Cl2FNO2
Molecular Weight336.23 g/mol
Exact Mass335.09
IUPAC Name4-[1-(2,4-dichloro-5-fluorophenyl)ethyl-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C15H20Cl2FNO2/c1-9(2)19(6-4-5-15(20)21)10(3)11-7-14(18)13(17)8-12(11)16/h7-10H,4-6H2,1-3H3,(H,20,21)
InChIKeyUEVPIYWTBJLJQK-UHFFFAOYSA-N
XLogP4.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 54.77
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 4-[1-(2,4-dichloro-5-fluorophenyl)ethyl-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[1-(2,4-dichloro-5-fluorophenyl)ethyl-propan-2-ylamino]butanoic acid (CID 65058875) is 4-[1-(2,4-dichloro-5-fluorophenyl)ethyl-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[1-(2,4-dichloro-5-fluorophenyl)ethyl-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[1-(2,4-dichloro-5-fluorophenyl)ethyl-propan-2-ylamino]butanoic acid is CC(C)N(CCCC(=O)O)C(C)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 4-[1-(2,4-dichloro-5-fluorophenyl)ethyl-propan-2-ylamino]butanoic acid?
The InChIKey is UEVPIYWTBJLJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2FNO2/c1-9(2)19(6-4-5-15(20)21)10(3)11-7-14(18)13(17)8-12(11)16/h7-10H,4-6H2,1-3H3,(H,20,21).
What are the key properties of 4-[1-(2,4-dichloro-5-fluorophenyl)ethyl-propan-2-ylamino]butanoic acid?
4-[1-(2,4-dichloro-5-fluorophenyl)ethyl-propan-2-ylamino]butanoic acid has a molecular weight of 336.23 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,4-dichloro-5-fluorophenyl)ethyl-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 65058875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).