2-(2-chloroethyl)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]benzimidazole

C14H14ClFN4 — CID 63295801

IUPAC2-(2-chloroethyl)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]benzimidazole
SMILESCn1ccnc1Cn1c(CCCl)nc2c(F)cccc21
InChIInChI=1S/C14H14ClFN4/c1-19-8-7-17-13(19)9-20-11-4-2-3-10(16)14(11)18-12(20)5-6-15/h2-4,7-8H,5-6,9H2,1H3
InChIKeyNTUNABFNMWNBKL-UHFFFAOYSA-N
MW292.75 g/mol
LogP2.74
Rot. Bonds4

About 2-(2-chloroethyl)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]benzimidazole

2-(2-chloroethyl)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]benzimidazole (PubChem CID 63295801) has the molecular formula C14H14ClFN4 and a molecular weight of 292.75 g/mol. Its IUPAC name is 2-(2-chloroethyl)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]benzimidazole
PubChem CID63295801
Molecular FormulaC14H14ClFN4
Molecular Weight292.75 g/mol
Exact Mass292.09
IUPAC Name2-(2-chloroethyl)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]benzimidazole
SMILESCn1ccnc1Cn1c(CCCl)nc2c(F)cccc21
InChIInChI=1S/C14H14ClFN4/c1-19-8-7-17-13(19)9-20-11-4-2-3-10(16)14(11)18-12(20)5-6-15/h2-4,7-8H,5-6,9H2,1H3
InChIKeyNTUNABFNMWNBKL-UHFFFAOYSA-N
XLogP2.74
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.75
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-(2-chloroethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole
CID 104838123
4-fluoro-1-[(1-methylimidazol-2-yl)methyl]benzimidazol-2-amine
CID 55171384
2-(2-chloroethyl)-4-fluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 62118868
2-(2-chloroethyl)-4-fluoro-1-[(6-methyl-3-pyridinyl)methyl]benzimidazole
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CID 55174174
2-(2-chloroethyl)-4-fluoro-1-(2-methylsulfinylethyl)benzimidazole
CID 113480256
2-(2-chloroethyl)-4-fluoro-1-(thiophen-3-ylmethyl)benzimidazole
CID 55173723
2-(2-chloroethyl)-4-fluoro-1-(5-methylhexyl)benzimidazole
CID 115326562
N-[2-[2-(2-chloroethyl)-4-fluorobenzimidazol-1-yl]ethyl]acetamide
CID 60788652
4-[2-[2-(2-chloroethyl)-4-fluorobenzimidazol-1-yl]ethyl]morpholine
CID 60788983
2-(2-chloroethyl)-4-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole
CID 63959766
2-(2-chloroethyl)-4-fluoro-1-(4-propan-2-yloxybutyl)benzimidazole
CID 106005173

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]benzimidazole (CID 63295801) is 2-(2-chloroethyl)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]benzimidazole is Cn1ccnc1Cn1c(CCCl)nc2c(F)cccc21.
What is the InChIKey of 2-(2-chloroethyl)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]benzimidazole?
The InChIKey is NTUNABFNMWNBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN4/c1-19-8-7-17-13(19)9-20-11-4-2-3-10(16)14(11)18-12(20)5-6-15/h2-4,7-8H,5-6,9H2,1H3.
What are the key properties of 2-(2-chloroethyl)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]benzimidazole?
2-(2-chloroethyl)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]benzimidazole has a molecular weight of 292.75 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]benzimidazole is sourced from PubChem (CID 63295801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).