5-chloro-2-[(1S)-1-chloroethyl]-1-propan-2-ylbenzimidazole

C12H14Cl2N2 — CID 93258606

IUPAC5-chloro-2-[(1S)-1-chloroethyl]-1-propan-2-ylbenzimidazole
SMILESCC(C)n1c([C@H](C)Cl)nc2cc(Cl)ccc21
InChIInChI=1S/C12H14Cl2N2/c1-7(2)16-11-5-4-9(14)6-10(11)15-12(16)8(3)13/h4-8H,1-3H3/t8-/m0/s1
InChIKeyJCSUJPMXEIYDHO-QMMMGPOBSA-N
MW257.16 g/mol
LogP4.57
Rot. Bonds2

About 5-chloro-2-[(1S)-1-chloroethyl]-1-propan-2-ylbenzimidazole

5-chloro-2-[(1S)-1-chloroethyl]-1-propan-2-ylbenzimidazole (PubChem CID 93258606) has the molecular formula C12H14Cl2N2 and a molecular weight of 257.16 g/mol. Its IUPAC name is 5-chloro-2-[(1S)-1-chloroethyl]-1-propan-2-ylbenzimidazole.

Molecular Properties

Compound Name5-chloro-2-[(1S)-1-chloroethyl]-1-propan-2-ylbenzimidazole
PubChem CID93258606
Molecular FormulaC12H14Cl2N2
Molecular Weight257.16 g/mol
Exact Mass256.05
IUPAC Name5-chloro-2-[(1S)-1-chloroethyl]-1-propan-2-ylbenzimidazole
SMILESCC(C)n1c([C@H](C)Cl)nc2cc(Cl)ccc21
InChIInChI=1S/C12H14Cl2N2/c1-7(2)16-11-5-4-9(14)6-10(11)15-12(16)8(3)13/h4-8H,1-3H3/t8-/m0/s1
InChIKeyJCSUJPMXEIYDHO-QMMMGPOBSA-N
XLogP4.57
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.16
LogP ≤ 54.57
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

5-bromo-2-(1-chloroethyl)-1-propan-2-ylbenzimidazole
CID 43666134
2-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)propan-1-amine
CID 55105214
5-chloro-2-(1-chloroethyl)-1-(1-pyridin-4-ylethyl)benzimidazole
CID 43667577
5-chloro-2-(1-chloroethyl)-1-(1-methylsulfonylpropan-2-yl)benzimidazole
CID 64642268
5-chloro-2-(1-chloroethyl)-1-ethylbenzimidazole
CID 43666414
2-[(1R)-1-chloroethyl]-1-propan-2-ylbenzimidazole
CID 93257413
1-(6-chloro-1-propan-2-ylbenzimidazol-2-yl)ethanamine
CID 46310660
5-chloro-2-(1-chloroethyl)-1-phenylbenzimidazole
CID 43667015
5-chloro-1-propan-2-ylbenzimidazole-2-carbaldehyde
CID 50877058
2-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)propan-2-amine
CID 61266514
6-bromo-2-(1-chloroethyl)-5-fluoro-1-propan-2-ylbenzimidazole
CID 116738566
2-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)ethanamine
CID 46310662

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(1S)-1-chloroethyl]-1-propan-2-ylbenzimidazole?
The IUPAC name of 5-chloro-2-[(1S)-1-chloroethyl]-1-propan-2-ylbenzimidazole (CID 93258606) is 5-chloro-2-[(1S)-1-chloroethyl]-1-propan-2-ylbenzimidazole.
What is the SMILES notation for 5-chloro-2-[(1S)-1-chloroethyl]-1-propan-2-ylbenzimidazole?
The canonical SMILES for 5-chloro-2-[(1S)-1-chloroethyl]-1-propan-2-ylbenzimidazole is CC(C)n1c([C@H](C)Cl)nc2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-2-[(1S)-1-chloroethyl]-1-propan-2-ylbenzimidazole?
The InChIKey is JCSUJPMXEIYDHO-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14Cl2N2/c1-7(2)16-11-5-4-9(14)6-10(11)15-12(16)8(3)13/h4-8H,1-3H3/t8-/m0/s1.
What are the key properties of 5-chloro-2-[(1S)-1-chloroethyl]-1-propan-2-ylbenzimidazole?
5-chloro-2-[(1S)-1-chloroethyl]-1-propan-2-ylbenzimidazole has a molecular weight of 257.16 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(1S)-1-chloroethyl]-1-propan-2-ylbenzimidazole is sourced from PubChem (CID 93258606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).