propan-2-yl 4-bromo-6-chloro-2-(trifluoromethyl)benzimidazole-1-carboxylate

C12H9BrClF3N2O2 — CID 154105240

IUPACpropan-2-yl 4-bromo-6-chloro-2-(trifluoromethyl)benzimidazole-1-carboxylate
SMILESCC(C)OC(=O)n1c(C(F)(F)F)nc2c(Br)cc(Cl)cc21
InChIInChI=1S/C12H9BrClF3N2O2/c1-5(2)21-11(20)19-8-4-6(14)3-7(13)9(8)18-10(19)12(15,16)17/h3-5H,1-2H3
InChIKeyYFRXQRXPULSRDR-UHFFFAOYSA-N
MW385.57 g/mol
LogP4.86
Rot. Bonds1

About propan-2-yl 4-bromo-6-chloro-2-(trifluoromethyl)benzimidazole-1-carboxylate

propan-2-yl 4-bromo-6-chloro-2-(trifluoromethyl)benzimidazole-1-carboxylate (PubChem CID 154105240) has the molecular formula C12H9BrClF3N2O2 and a molecular weight of 385.57 g/mol. Its IUPAC name is propan-2-yl 4-bromo-6-chloro-2-(trifluoromethyl)benzimidazole-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-bromo-6-chloro-2-(trifluoromethyl)benzimidazole-1-carboxylate
PubChem CID154105240
Molecular FormulaC12H9BrClF3N2O2
Molecular Weight385.57 g/mol
Exact Mass383.95
IUPAC Namepropan-2-yl 4-bromo-6-chloro-2-(trifluoromethyl)benzimidazole-1-carboxylate
SMILESCC(C)OC(=O)n1c(C(F)(F)F)nc2c(Br)cc(Cl)cc21
InChIInChI=1S/C12H9BrClF3N2O2/c1-5(2)21-11(20)19-8-4-6(14)3-7(13)9(8)18-10(19)12(15,16)17/h3-5H,1-2H3
InChIKeyYFRXQRXPULSRDR-UHFFFAOYSA-N
XLogP4.86
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.57
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-bromo-6-chloro-2-(trifluoromethyl)benzimidazole-1-carboxylate?
The IUPAC name of propan-2-yl 4-bromo-6-chloro-2-(trifluoromethyl)benzimidazole-1-carboxylate (CID 154105240) is propan-2-yl 4-bromo-6-chloro-2-(trifluoromethyl)benzimidazole-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-bromo-6-chloro-2-(trifluoromethyl)benzimidazole-1-carboxylate?
The canonical SMILES for propan-2-yl 4-bromo-6-chloro-2-(trifluoromethyl)benzimidazole-1-carboxylate is CC(C)OC(=O)n1c(C(F)(F)F)nc2c(Br)cc(Cl)cc21.
What is the InChIKey of propan-2-yl 4-bromo-6-chloro-2-(trifluoromethyl)benzimidazole-1-carboxylate?
The InChIKey is YFRXQRXPULSRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClF3N2O2/c1-5(2)21-11(20)19-8-4-6(14)3-7(13)9(8)18-10(19)12(15,16)17/h3-5H,1-2H3.
What are the key properties of propan-2-yl 4-bromo-6-chloro-2-(trifluoromethyl)benzimidazole-1-carboxylate?
propan-2-yl 4-bromo-6-chloro-2-(trifluoromethyl)benzimidazole-1-carboxylate has a molecular weight of 385.57 g/mol, XLogP of 4.86, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-bromo-6-chloro-2-(trifluoromethyl)benzimidazole-1-carboxylate is sourced from PubChem (CID 154105240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).