2-chloro-5-[2-[5-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]ethyl]pyridine;fluoroform

C17H12Cl2F3N5O — CID 158690519

IUPAC2-chloro-5-[2-[5-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]ethyl]pyridine;fluoroform
SMILESClc1ccc(CCc2cc3oc(-c4nn[nH]n4)cc3cc2Cl)cn1.FC(F)F
InChIInChI=1S/C16H11Cl2N5O.CHF3/c17-12-5-11-7-14(16-20-22-23-21-16)24-13(11)6-10(12)3-1-9-2-4-15(18)19-8-9;2-1(3)4/h2,4-8H,1,3H2,(H,20,21,22,23);1H
InChIKeyIGHCQNHEYFSCPW-UHFFFAOYSA-N
MW430.22 g/mol
LogP5.28
Rot. Bonds4

About 2-chloro-5-[2-[5-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]ethyl]pyridine;fluoroform

2-chloro-5-[2-[5-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]ethyl]pyridine;fluoroform (PubChem CID 158690519) has the molecular formula C17H12Cl2F3N5O and a molecular weight of 430.22 g/mol. Its IUPAC name is 2-chloro-5-[2-[5-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]ethyl]pyridine;fluoroform.

Molecular Properties

Compound Name2-chloro-5-[2-[5-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]ethyl]pyridine;fluoroform
PubChem CID158690519
Molecular FormulaC17H12Cl2F3N5O
Molecular Weight430.22 g/mol
Exact Mass429.04
IUPAC Name2-chloro-5-[2-[5-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]ethyl]pyridine;fluoroform
SMILESClc1ccc(CCc2cc3oc(-c4nn[nH]n4)cc3cc2Cl)cn1.FC(F)F
InChIInChI=1S/C16H11Cl2N5O.CHF3/c17-12-5-11-7-14(16-20-22-23-21-16)24-13(11)6-10(12)3-1-9-2-4-15(18)19-8-9;2-1(3)4/h2,4-8H,1,3H2,(H,20,21,22,23);1H
InChIKeyIGHCQNHEYFSCPW-UHFFFAOYSA-N
XLogP5.28
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.22
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chloro-5-[2-[5-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]ethyl]pyridine;fluoroform?
The IUPAC name of 2-chloro-5-[2-[5-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]ethyl]pyridine;fluoroform (CID 158690519) is 2-chloro-5-[2-[5-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]ethyl]pyridine;fluoroform.
What is the SMILES notation for 2-chloro-5-[2-[5-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]ethyl]pyridine;fluoroform?
The canonical SMILES for 2-chloro-5-[2-[5-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]ethyl]pyridine;fluoroform is Clc1ccc(CCc2cc3oc(-c4nn[nH]n4)cc3cc2Cl)cn1.FC(F)F.
What is the InChIKey of 2-chloro-5-[2-[5-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]ethyl]pyridine;fluoroform?
The InChIKey is IGHCQNHEYFSCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N5O.CHF3/c17-12-5-11-7-14(16-20-22-23-21-16)24-13(11)6-10(12)3-1-9-2-4-15(18)19-8-9;2-1(3)4/h2,4-8H,1,3H2,(H,20,21,22,23);1H.
What are the key properties of 2-chloro-5-[2-[5-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]ethyl]pyridine;fluoroform?
2-chloro-5-[2-[5-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]ethyl]pyridine;fluoroform has a molecular weight of 430.22 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-[5-chloro-2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]ethyl]pyridine;fluoroform is sourced from PubChem (CID 158690519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).