1-[(4-bromophenyl)methyl]-6-chloro-2-(1-chloroethyl)benzimidazole

C16H13BrCl2N2 — CID 115470996

IUPAC1-[(4-bromophenyl)methyl]-6-chloro-2-(1-chloroethyl)benzimidazole
SMILESCC(Cl)c1nc2ccc(Cl)cc2n1Cc1ccc(Br)cc1
InChIInChI=1S/C16H13BrCl2N2/c1-10(18)16-20-14-7-6-13(19)8-15(14)21(16)9-11-2-4-12(17)5-3-11/h2-8,10H,9H2,1H3
InChIKeyBGMWWVBWVIMXNN-UHFFFAOYSA-N
MW384.10 g/mol
LogP5.80
Rot. Bonds3

About 1-[(4-bromophenyl)methyl]-6-chloro-2-(1-chloroethyl)benzimidazole

1-[(4-bromophenyl)methyl]-6-chloro-2-(1-chloroethyl)benzimidazole (PubChem CID 115470996) has the molecular formula C16H13BrCl2N2 and a molecular weight of 384.10 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-6-chloro-2-(1-chloroethyl)benzimidazole.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-6-chloro-2-(1-chloroethyl)benzimidazole
PubChem CID115470996
Molecular FormulaC16H13BrCl2N2
Molecular Weight384.10 g/mol
Exact Mass381.96
IUPAC Name1-[(4-bromophenyl)methyl]-6-chloro-2-(1-chloroethyl)benzimidazole
SMILESCC(Cl)c1nc2ccc(Cl)cc2n1Cc1ccc(Br)cc1
InChIInChI=1S/C16H13BrCl2N2/c1-10(18)16-20-14-7-6-13(19)8-15(14)21(16)9-11-2-4-12(17)5-3-11/h2-8,10H,9H2,1H3
InChIKeyBGMWWVBWVIMXNN-UHFFFAOYSA-N
XLogP5.80
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.10
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-1-[(3-bromophenyl)methyl]-2-(1-chloroethyl)benzimidazole
CID 65345047
6-chloro-2-(1-chloroethyl)-1-[(3-fluorophenyl)methyl]benzimidazole
CID 115470870
6-chloro-2-(1-chloroethyl)-1-[(2-chlorophenyl)methyl]benzimidazole
CID 115470773
6-chloro-2-(1-chloroethyl)-1-(2-methylsulfanylethyl)benzimidazole
CID 115471567
6-chloro-2-(1-chloroethyl)-1-(cyclopropylmethyl)benzimidazole
CID 115470751
5-[[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-3-methyl-1,2-oxazole
CID 115471371
1-[2-(5-bromothiophen-2-yl)ethyl]-6-chloro-2-(1-chloroethyl)benzimidazole
CID 106038122
6-chloro-2-(1-chloroethyl)-1-(2-ethoxyethyl)benzimidazole
CID 113316296
6-chloro-2-(1-chloroethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole
CID 113316345
6-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole
CID 113494127
6-bromo-1-[(4-bromothiophen-2-yl)methyl]-2-(1-chloroethyl)benzimidazole
CID 65346717
1-(5-bromo-2-fluorophenyl)-6-chloro-2-(1-chloroethyl)benzimidazole
CID 115471109

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-6-chloro-2-(1-chloroethyl)benzimidazole?
The IUPAC name of 1-[(4-bromophenyl)methyl]-6-chloro-2-(1-chloroethyl)benzimidazole (CID 115470996) is 1-[(4-bromophenyl)methyl]-6-chloro-2-(1-chloroethyl)benzimidazole.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-6-chloro-2-(1-chloroethyl)benzimidazole?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-6-chloro-2-(1-chloroethyl)benzimidazole is CC(Cl)c1nc2ccc(Cl)cc2n1Cc1ccc(Br)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-6-chloro-2-(1-chloroethyl)benzimidazole?
The InChIKey is BGMWWVBWVIMXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrCl2N2/c1-10(18)16-20-14-7-6-13(19)8-15(14)21(16)9-11-2-4-12(17)5-3-11/h2-8,10H,9H2,1H3.
What are the key properties of 1-[(4-bromophenyl)methyl]-6-chloro-2-(1-chloroethyl)benzimidazole?
1-[(4-bromophenyl)methyl]-6-chloro-2-(1-chloroethyl)benzimidazole has a molecular weight of 384.10 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-6-chloro-2-(1-chloroethyl)benzimidazole is sourced from PubChem (CID 115470996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).