3-[1-(2,6-dichloro-3-fluorophenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridine

C15H10Cl2F2N2 — CID 141315860

IUPAC3-[1-(2,6-dichloro-3-fluorophenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridine
SMILESFCC(c1c(Cl)ccc(F)c1Cl)c1c[nH]c2ncccc12
InChIInChI=1S/C15H10Cl2F2N2/c16-11-3-4-12(19)14(17)13(11)9(6-18)10-7-21-15-8(10)2-1-5-20-15/h1-5,7,9H,6H2,(H,20,21)
InChIKeyIUKNNVNALXSCJZ-UHFFFAOYSA-N
MW327.16 g/mol
LogP5.11
Rot. Bonds3

About 3-[1-(2,6-dichloro-3-fluorophenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridine

3-[1-(2,6-dichloro-3-fluorophenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 141315860) has the molecular formula C15H10Cl2F2N2 and a molecular weight of 327.16 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-3-fluorophenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[1-(2,6-dichloro-3-fluorophenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID141315860
Molecular FormulaC15H10Cl2F2N2
Molecular Weight327.16 g/mol
Exact Mass326.02
IUPAC Name3-[1-(2,6-dichloro-3-fluorophenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridine
SMILESFCC(c1c(Cl)ccc(F)c1Cl)c1c[nH]c2ncccc12
InChIInChI=1S/C15H10Cl2F2N2/c16-11-3-4-12(19)14(17)13(11)9(6-18)10-7-21-15-8(10)2-1-5-20-15/h1-5,7,9H,6H2,(H,20,21)
InChIKeyIUKNNVNALXSCJZ-UHFFFAOYSA-N
XLogP5.11
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.16
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-[1-(2,6-dichloro-3-fluorophenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridine (CID 141315860) is 3-[1-(2,6-dichloro-3-fluorophenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[1-(2,6-dichloro-3-fluorophenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[1-(2,6-dichloro-3-fluorophenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridine is FCC(c1c(Cl)ccc(F)c1Cl)c1c[nH]c2ncccc12.
What is the InChIKey of 3-[1-(2,6-dichloro-3-fluorophenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is IUKNNVNALXSCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2F2N2/c16-11-3-4-12(19)14(17)13(11)9(6-18)10-7-21-15-8(10)2-1-5-20-15/h1-5,7,9H,6H2,(H,20,21).
What are the key properties of 3-[1-(2,6-dichloro-3-fluorophenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridine?
3-[1-(2,6-dichloro-3-fluorophenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 327.16 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dichloro-3-fluorophenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 141315860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).