2-(2-azidopropan-2-yl)-5-chloro-6-(trifluoromethyl)-1H-benzimidazole

C11H9ClF3N5 — CID 141052591

IUPAC2-(2-azidopropan-2-yl)-5-chloro-6-(trifluoromethyl)-1H-benzimidazole
SMILESCC(C)(N=[N+]=[N-])c1nc2cc(Cl)c(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C11H9ClF3N5/c1-10(2,19-20-16)9-17-7-3-5(11(13,14)15)6(12)4-8(7)18-9/h3-4H,1-2H3,(H,17,18)
InChIKeyDOBDBGOCIPLZJJ-UHFFFAOYSA-N
MW303.68 g/mol
LogP4.78
Rot. Bonds2

About 2-(2-azidopropan-2-yl)-5-chloro-6-(trifluoromethyl)-1H-benzimidazole

2-(2-azidopropan-2-yl)-5-chloro-6-(trifluoromethyl)-1H-benzimidazole (PubChem CID 141052591) has the molecular formula C11H9ClF3N5 and a molecular weight of 303.68 g/mol. Its IUPAC name is 2-(2-azidopropan-2-yl)-5-chloro-6-(trifluoromethyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-(2-azidopropan-2-yl)-5-chloro-6-(trifluoromethyl)-1H-benzimidazole
PubChem CID141052591
Molecular FormulaC11H9ClF3N5
Molecular Weight303.68 g/mol
Exact Mass303.05
IUPAC Name2-(2-azidopropan-2-yl)-5-chloro-6-(trifluoromethyl)-1H-benzimidazole
SMILESCC(C)(N=[N+]=[N-])c1nc2cc(Cl)c(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C11H9ClF3N5/c1-10(2,19-20-16)9-17-7-3-5(11(13,14)15)6(12)4-8(7)18-9/h3-4H,1-2H3,(H,17,18)
InChIKeyDOBDBGOCIPLZJJ-UHFFFAOYSA-N
XLogP4.78
TPSA77.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.68
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-bromo-5-chloro-6-(trifluoromethyl)-1H-benzimidazole
CID 130053401
6-chloro-5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)-1H-benzimidazole
CID 154140309
2-tert-butyl-5-chloro-6-methyl-1H-benzimidazole
CID 58897196
4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-N-methylbutan-1-amine;ethane
CID 144721415
2-(5,6-difluoro-1H-benzimidazol-2-yl)-1,1,1-trifluoropropan-2-amine
CID 79798993
(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluorobutan-2-ol
CID 157177696
2-(5,6-dichloro-1H-benzimidazol-2-yl)propane-1,2-diol
CID 11557972
N-[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]methanesulfonamide
CID 90035954
5,6-difluoro-2-(2-methoxypropan-2-yl)-1H-benzimidazole
CID 103020900
6-chloro-2-(1,1-difluoroethyl)-1H-benzimidazole
CID 130632057
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-amine
CID 69292411
2-(5,6-dimethyl-1H-benzimidazol-2-yl)-1,1,1-trifluoropropan-2-amine
CID 79798998

Frequently Asked Questions

What is the IUPAC name of 2-(2-azidopropan-2-yl)-5-chloro-6-(trifluoromethyl)-1H-benzimidazole?
The IUPAC name of 2-(2-azidopropan-2-yl)-5-chloro-6-(trifluoromethyl)-1H-benzimidazole (CID 141052591) is 2-(2-azidopropan-2-yl)-5-chloro-6-(trifluoromethyl)-1H-benzimidazole.
What is the SMILES notation for 2-(2-azidopropan-2-yl)-5-chloro-6-(trifluoromethyl)-1H-benzimidazole?
The canonical SMILES for 2-(2-azidopropan-2-yl)-5-chloro-6-(trifluoromethyl)-1H-benzimidazole is CC(C)(N=[N+]=[N-])c1nc2cc(Cl)c(C(F)(F)F)cc2[nH]1.
What is the InChIKey of 2-(2-azidopropan-2-yl)-5-chloro-6-(trifluoromethyl)-1H-benzimidazole?
The InChIKey is DOBDBGOCIPLZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3N5/c1-10(2,19-20-16)9-17-7-3-5(11(13,14)15)6(12)4-8(7)18-9/h3-4H,1-2H3,(H,17,18).
What are the key properties of 2-(2-azidopropan-2-yl)-5-chloro-6-(trifluoromethyl)-1H-benzimidazole?
2-(2-azidopropan-2-yl)-5-chloro-6-(trifluoromethyl)-1H-benzimidazole has a molecular weight of 303.68 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azidopropan-2-yl)-5-chloro-6-(trifluoromethyl)-1H-benzimidazole is sourced from PubChem (CID 141052591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).