2-(2-chloroethyl)-5-fluoro-1-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazole

C15H16ClFN4 — CID 80685395

IUPAC2-(2-chloroethyl)-5-fluoro-1-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazole
SMILESCn1cc(CCn2c(CCCl)nc3cc(F)ccc32)cn1
InChIInChI=1S/C15H16ClFN4/c1-20-10-11(9-18-20)5-7-21-14-3-2-12(17)8-13(14)19-15(21)4-6-16/h2-3,8-10H,4-7H2,1H3
InChIKeyAFSNZCSCUBCMPN-UHFFFAOYSA-N
MW306.77 g/mol
LogP2.93
Rot. Bonds5

About 2-(2-chloroethyl)-5-fluoro-1-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazole

2-(2-chloroethyl)-5-fluoro-1-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazole (PubChem CID 80685395) has the molecular formula C15H16ClFN4 and a molecular weight of 306.77 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-fluoro-1-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-fluoro-1-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazole
PubChem CID80685395
Molecular FormulaC15H16ClFN4
Molecular Weight306.77 g/mol
Exact Mass306.10
IUPAC Name2-(2-chloroethyl)-5-fluoro-1-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazole
SMILESCn1cc(CCn2c(CCCl)nc3cc(F)ccc32)cn1
InChIInChI=1S/C15H16ClFN4/c1-20-10-11(9-18-20)5-7-21-14-3-2-12(17)8-13(14)19-15(21)4-6-16/h2-3,8-10H,4-7H2,1H3
InChIKeyAFSNZCSCUBCMPN-UHFFFAOYSA-N
XLogP2.93
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-5-fluoro-1-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-5-fluoro-1-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazole (CID 80685395) is 2-(2-chloroethyl)-5-fluoro-1-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-5-fluoro-1-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-5-fluoro-1-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazole is Cn1cc(CCn2c(CCCl)nc3cc(F)ccc32)cn1.
What is the InChIKey of 2-(2-chloroethyl)-5-fluoro-1-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazole?
The InChIKey is AFSNZCSCUBCMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN4/c1-20-10-11(9-18-20)5-7-21-14-3-2-12(17)8-13(14)19-15(21)4-6-16/h2-3,8-10H,4-7H2,1H3.
What are the key properties of 2-(2-chloroethyl)-5-fluoro-1-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazole?
2-(2-chloroethyl)-5-fluoro-1-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazole has a molecular weight of 306.77 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-5-fluoro-1-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazole is sourced from PubChem (CID 80685395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).