2-[4-chloro-2-(6-chloro-3-pyridinyl)-5-(trifluoromethyl)-1H-pyrrol-3-yl]-2-ethoxyacetonitrile

C14H10Cl2F3N3O — CID 57175006

IUPAC2-[4-chloro-2-(6-chloro-3-pyridinyl)-5-(trifluoromethyl)-1H-pyrrol-3-yl]-2-ethoxyacetonitrile
SMILESCCOC(C#N)c1c(-c2ccc(Cl)nc2)[nH]c(C(F)(F)F)c1Cl
InChIInChI=1S/C14H10Cl2F3N3O/c1-2-23-8(5-20)10-11(16)13(14(17,18)19)22-12(10)7-3-4-9(15)21-6-7/h3-4,6,8,22H,2H2,1H3
InChIKeyMJSMLPPSPGGRDD-UHFFFAOYSA-N
MW364.15 g/mol
LogP5.00
Rot. Bonds4

About 2-[4-chloro-2-(6-chloro-3-pyridinyl)-5-(trifluoromethyl)-1H-pyrrol-3-yl]-2-ethoxyacetonitrile

2-[4-chloro-2-(6-chloro-3-pyridinyl)-5-(trifluoromethyl)-1H-pyrrol-3-yl]-2-ethoxyacetonitrile (PubChem CID 57175006) has the molecular formula C14H10Cl2F3N3O and a molecular weight of 364.15 g/mol. Its IUPAC name is 2-[4-chloro-2-(6-chloro-3-pyridinyl)-5-(trifluoromethyl)-1H-pyrrol-3-yl]-2-ethoxyacetonitrile.

Molecular Properties

Compound Name2-[4-chloro-2-(6-chloro-3-pyridinyl)-5-(trifluoromethyl)-1H-pyrrol-3-yl]-2-ethoxyacetonitrile
PubChem CID57175006
Molecular FormulaC14H10Cl2F3N3O
Molecular Weight364.15 g/mol
Exact Mass363.02
IUPAC Name2-[4-chloro-2-(6-chloro-3-pyridinyl)-5-(trifluoromethyl)-1H-pyrrol-3-yl]-2-ethoxyacetonitrile
SMILESCCOC(C#N)c1c(-c2ccc(Cl)nc2)[nH]c(C(F)(F)F)c1Cl
InChIInChI=1S/C14H10Cl2F3N3O/c1-2-23-8(5-20)10-11(16)13(14(17,18)19)22-12(10)7-3-4-9(15)21-6-7/h3-4,6,8,22H,2H2,1H3
InChIKeyMJSMLPPSPGGRDD-UHFFFAOYSA-N
XLogP5.00
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.15
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(6-chloro-3-pyridinyl)-5-(trifluoromethyl)-1H-pyrrol-3-yl]-2-ethoxyacetonitrile?
The IUPAC name of 2-[4-chloro-2-(6-chloro-3-pyridinyl)-5-(trifluoromethyl)-1H-pyrrol-3-yl]-2-ethoxyacetonitrile (CID 57175006) is 2-[4-chloro-2-(6-chloro-3-pyridinyl)-5-(trifluoromethyl)-1H-pyrrol-3-yl]-2-ethoxyacetonitrile.
What is the SMILES notation for 2-[4-chloro-2-(6-chloro-3-pyridinyl)-5-(trifluoromethyl)-1H-pyrrol-3-yl]-2-ethoxyacetonitrile?
The canonical SMILES for 2-[4-chloro-2-(6-chloro-3-pyridinyl)-5-(trifluoromethyl)-1H-pyrrol-3-yl]-2-ethoxyacetonitrile is CCOC(C#N)c1c(-c2ccc(Cl)nc2)[nH]c(C(F)(F)F)c1Cl.
What is the InChIKey of 2-[4-chloro-2-(6-chloro-3-pyridinyl)-5-(trifluoromethyl)-1H-pyrrol-3-yl]-2-ethoxyacetonitrile?
The InChIKey is MJSMLPPSPGGRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2F3N3O/c1-2-23-8(5-20)10-11(16)13(14(17,18)19)22-12(10)7-3-4-9(15)21-6-7/h3-4,6,8,22H,2H2,1H3.
What are the key properties of 2-[4-chloro-2-(6-chloro-3-pyridinyl)-5-(trifluoromethyl)-1H-pyrrol-3-yl]-2-ethoxyacetonitrile?
2-[4-chloro-2-(6-chloro-3-pyridinyl)-5-(trifluoromethyl)-1H-pyrrol-3-yl]-2-ethoxyacetonitrile has a molecular weight of 364.15 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(6-chloro-3-pyridinyl)-5-(trifluoromethyl)-1H-pyrrol-3-yl]-2-ethoxyacetonitrile is sourced from PubChem (CID 57175006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).