1-fluorobutyl 5-amino-4-(2,3,6-trichlorophenyl)pentanoate

C15H19Cl3FNO2 — CID 146368307

IUPAC1-fluorobutyl 5-amino-4-(2,3,6-trichlorophenyl)pentanoate
SMILESCCCC(F)OC(=O)CCC(CN)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C15H19Cl3FNO2/c1-2-3-12(19)22-13(21)7-4-9(8-20)14-10(16)5-6-11(17)15(14)18/h5-6,9,12H,2-4,7-8,20H2,1H3
InChIKeyJVSMQIUDHYSDCT-UHFFFAOYSA-N
MW370.68 g/mol
LogP5.11
Rot. Bonds8

About 1-fluorobutyl 5-amino-4-(2,3,6-trichlorophenyl)pentanoate

1-fluorobutyl 5-amino-4-(2,3,6-trichlorophenyl)pentanoate (PubChem CID 146368307) has the molecular formula C15H19Cl3FNO2 and a molecular weight of 370.68 g/mol. Its IUPAC name is 1-fluorobutyl 5-amino-4-(2,3,6-trichlorophenyl)pentanoate.

Molecular Properties

Compound Name1-fluorobutyl 5-amino-4-(2,3,6-trichlorophenyl)pentanoate
PubChem CID146368307
Molecular FormulaC15H19Cl3FNO2
Molecular Weight370.68 g/mol
Exact Mass369.05
IUPAC Name1-fluorobutyl 5-amino-4-(2,3,6-trichlorophenyl)pentanoate
SMILESCCCC(F)OC(=O)CCC(CN)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C15H19Cl3FNO2/c1-2-3-12(19)22-13(21)7-4-9(8-20)14-10(16)5-6-11(17)15(14)18/h5-6,9,12H,2-4,7-8,20H2,1H3
InChIKeyJVSMQIUDHYSDCT-UHFFFAOYSA-N
XLogP5.11
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.68
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-fluorobutyl 5-amino-4-(2,3,6-trichlorophenyl)pentanoate?
The IUPAC name of 1-fluorobutyl 5-amino-4-(2,3,6-trichlorophenyl)pentanoate (CID 146368307) is 1-fluorobutyl 5-amino-4-(2,3,6-trichlorophenyl)pentanoate.
What is the SMILES notation for 1-fluorobutyl 5-amino-4-(2,3,6-trichlorophenyl)pentanoate?
The canonical SMILES for 1-fluorobutyl 5-amino-4-(2,3,6-trichlorophenyl)pentanoate is CCCC(F)OC(=O)CCC(CN)c1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of 1-fluorobutyl 5-amino-4-(2,3,6-trichlorophenyl)pentanoate?
The InChIKey is JVSMQIUDHYSDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl3FNO2/c1-2-3-12(19)22-13(21)7-4-9(8-20)14-10(16)5-6-11(17)15(14)18/h5-6,9,12H,2-4,7-8,20H2,1H3.
What are the key properties of 1-fluorobutyl 5-amino-4-(2,3,6-trichlorophenyl)pentanoate?
1-fluorobutyl 5-amino-4-(2,3,6-trichlorophenyl)pentanoate has a molecular weight of 370.68 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorobutyl 5-amino-4-(2,3,6-trichlorophenyl)pentanoate is sourced from PubChem (CID 146368307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).