tert-butyl 2-chloro-6-fluorobenzimidazole-1-carboxylate;2-chloro-6-fluoro-1H-benzimidazole

C19H16Cl2F2N4O2 — CID 158322192

IUPACtert-butyl 2-chloro-6-fluorobenzimidazole-1-carboxylate;2-chloro-6-fluoro-1H-benzimidazole
SMILESCC(C)(C)OC(=O)n1c(Cl)nc2ccc(F)cc21.Fc1ccc2nc(Cl)[nH]c2c1
InChIInChI=1S/C12H12ClFN2O2.C7H4ClFN2/c1-12(2,3)18-11(17)16-9-6-7(14)4-5-8(9)15-10(16)13;8-7-10-5-2-1-4(9)3-6(5)11-7/h4-6H,1-3H3;1-3H,(H,10,11)
InChIKeyGOZGZLJWJQQOPS-UHFFFAOYSA-N
MW441.27 g/mol
LogP5.97
Rot. Bonds

About tert-butyl 2-chloro-6-fluorobenzimidazole-1-carboxylate;2-chloro-6-fluoro-1H-benzimidazole

tert-butyl 2-chloro-6-fluorobenzimidazole-1-carboxylate;2-chloro-6-fluoro-1H-benzimidazole (PubChem CID 158322192) has the molecular formula C19H16Cl2F2N4O2 and a molecular weight of 441.27 g/mol. Its IUPAC name is tert-butyl 2-chloro-6-fluorobenzimidazole-1-carboxylate;2-chloro-6-fluoro-1H-benzimidazole.

Molecular Properties

Compound Nametert-butyl 2-chloro-6-fluorobenzimidazole-1-carboxylate;2-chloro-6-fluoro-1H-benzimidazole
PubChem CID158322192
Molecular FormulaC19H16Cl2F2N4O2
Molecular Weight441.27 g/mol
Exact Mass440.06
IUPAC Nametert-butyl 2-chloro-6-fluorobenzimidazole-1-carboxylate;2-chloro-6-fluoro-1H-benzimidazole
SMILESCC(C)(C)OC(=O)n1c(Cl)nc2ccc(F)cc21.Fc1ccc2nc(Cl)[nH]c2c1
InChIInChI=1S/C12H12ClFN2O2.C7H4ClFN2/c1-12(2,3)18-11(17)16-9-6-7(14)4-5-8(9)15-10(16)13;8-7-10-5-2-1-4(9)3-6(5)11-7/h4-6H,1-3H3;1-3H,(H,10,11)
InChIKeyGOZGZLJWJQQOPS-UHFFFAOYSA-N
XLogP5.97
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.27
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-6-fluorobenzimidazole-1-carboxylate;2-chloro-6-fluoro-1H-benzimidazole?
The IUPAC name of tert-butyl 2-chloro-6-fluorobenzimidazole-1-carboxylate;2-chloro-6-fluoro-1H-benzimidazole (CID 158322192) is tert-butyl 2-chloro-6-fluorobenzimidazole-1-carboxylate;2-chloro-6-fluoro-1H-benzimidazole.
What is the SMILES notation for tert-butyl 2-chloro-6-fluorobenzimidazole-1-carboxylate;2-chloro-6-fluoro-1H-benzimidazole?
The canonical SMILES for tert-butyl 2-chloro-6-fluorobenzimidazole-1-carboxylate;2-chloro-6-fluoro-1H-benzimidazole is CC(C)(C)OC(=O)n1c(Cl)nc2ccc(F)cc21.Fc1ccc2nc(Cl)[nH]c2c1.
What is the InChIKey of tert-butyl 2-chloro-6-fluorobenzimidazole-1-carboxylate;2-chloro-6-fluoro-1H-benzimidazole?
The InChIKey is GOZGZLJWJQQOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2O2.C7H4ClFN2/c1-12(2,3)18-11(17)16-9-6-7(14)4-5-8(9)15-10(16)13;8-7-10-5-2-1-4(9)3-6(5)11-7/h4-6H,1-3H3;1-3H,(H,10,11).
What are the key properties of tert-butyl 2-chloro-6-fluorobenzimidazole-1-carboxylate;2-chloro-6-fluoro-1H-benzimidazole?
tert-butyl 2-chloro-6-fluorobenzimidazole-1-carboxylate;2-chloro-6-fluoro-1H-benzimidazole has a molecular weight of 441.27 g/mol, XLogP of 5.97, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-6-fluorobenzimidazole-1-carboxylate;2-chloro-6-fluoro-1H-benzimidazole is sourced from PubChem (CID 158322192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).