1-[(3-bromophenyl)methyl]-2-(1-chloroethyl)benzimidazole

C16H14BrClN2 — CID 63545927

IUPAC1-[(3-bromophenyl)methyl]-2-(1-chloroethyl)benzimidazole
SMILESCC(Cl)c1nc2ccccc2n1Cc1cccc(Br)c1
InChIInChI=1S/C16H14BrClN2/c1-11(18)16-19-14-7-2-3-8-15(14)20(16)10-12-5-4-6-13(17)9-12/h2-9,11H,10H2,1H3
InChIKeyJTQYDPNQRGUZAT-UHFFFAOYSA-N
MW349.66 g/mol
LogP5.15
Rot. Bonds3

About 1-[(3-bromophenyl)methyl]-2-(1-chloroethyl)benzimidazole

1-[(3-bromophenyl)methyl]-2-(1-chloroethyl)benzimidazole (PubChem CID 63545927) has the molecular formula C16H14BrClN2 and a molecular weight of 349.66 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-2-(1-chloroethyl)benzimidazole.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-2-(1-chloroethyl)benzimidazole
PubChem CID63545927
Molecular FormulaC16H14BrClN2
Molecular Weight349.66 g/mol
Exact Mass348.00
IUPAC Name1-[(3-bromophenyl)methyl]-2-(1-chloroethyl)benzimidazole
SMILESCC(Cl)c1nc2ccccc2n1Cc1cccc(Br)c1
InChIInChI=1S/C16H14BrClN2/c1-11(18)16-19-14-7-2-3-8-15(14)20(16)10-12-5-4-6-13(17)9-12/h2-9,11H,10H2,1H3
InChIKeyJTQYDPNQRGUZAT-UHFFFAOYSA-N
XLogP5.15
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.66
LogP ≤ 55.15
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
2-benzhydryl-1-[(3-bromophenyl)methyl]benzimidazole
CID 16987217
2-(1-chloroethyl)-1-[(4-methylphenyl)methyl]benzimidazole
CID 43666398
3-[(3-bromophenyl)methyl]-2-(1-chloroethyl)-6-methylimidazo[4,5-b]pyridine
CID 79279281
1-[(3-bromophenyl)methyl]-2-tert-butylbenzimidazole
CID 17000378
1-[(3-bromophenyl)methyl]-2-propylbenzimidazole
CID 115569313
2-(3-bromophenyl)-1-[(3-bromophenyl)methyl]benzimidazole
CID 4624826
1-[(3-bromophenyl)methyl]-2-phenylbenzimidazole
CID 17000494
1-benzyl-2-[1-(1-benzylbenzimidazol-2-yl)ethyl]benzimidazole
CID 141183373
2-(4-bromophenyl)-1-[(3-bromophenyl)methyl]benzimidazole
CID 17001152
(1S)-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]ethanamine
CID 54757557
N-[1-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]ethyl]-2-methoxybenzamide
CID 16967966

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-2-(1-chloroethyl)benzimidazole?
The IUPAC name of 1-[(3-bromophenyl)methyl]-2-(1-chloroethyl)benzimidazole (CID 63545927) is 1-[(3-bromophenyl)methyl]-2-(1-chloroethyl)benzimidazole.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-2-(1-chloroethyl)benzimidazole?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-2-(1-chloroethyl)benzimidazole is CC(Cl)c1nc2ccccc2n1Cc1cccc(Br)c1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-2-(1-chloroethyl)benzimidazole?
The InChIKey is JTQYDPNQRGUZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN2/c1-11(18)16-19-14-7-2-3-8-15(14)20(16)10-12-5-4-6-13(17)9-12/h2-9,11H,10H2,1H3.
What are the key properties of 1-[(3-bromophenyl)methyl]-2-(1-chloroethyl)benzimidazole?
1-[(3-bromophenyl)methyl]-2-(1-chloroethyl)benzimidazole has a molecular weight of 349.66 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-2-(1-chloroethyl)benzimidazole is sourced from PubChem (CID 63545927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).