[4-bromo-1-(difluoromethyl)benzimidazol-2-yl] carbamate

C9H6BrF2N3O2 — CID 175381531

IUPAC[4-bromo-1-(difluoromethyl)benzimidazol-2-yl] carbamate
SMILESNC(=O)Oc1nc2c(Br)cccc2n1C(F)F
InChIInChI=1S/C9H6BrF2N3O2/c10-4-2-1-3-5-6(4)14-9(17-8(13)16)15(5)7(11)12/h1-3,7H,(H2,13,16)
InChIKeyBPGRUFCGTHBCQA-UHFFFAOYSA-N
MW306.07 g/mol
LogP2.65
Rot. Bonds2

About [4-bromo-1-(difluoromethyl)benzimidazol-2-yl] carbamate

[4-bromo-1-(difluoromethyl)benzimidazol-2-yl] carbamate (PubChem CID 175381531) has the molecular formula C9H6BrF2N3O2 and a molecular weight of 306.07 g/mol. Its IUPAC name is [4-bromo-1-(difluoromethyl)benzimidazol-2-yl] carbamate.

Molecular Properties

Compound Name[4-bromo-1-(difluoromethyl)benzimidazol-2-yl] carbamate
PubChem CID175381531
Molecular FormulaC9H6BrF2N3O2
Molecular Weight306.07 g/mol
Exact Mass304.96
IUPAC Name[4-bromo-1-(difluoromethyl)benzimidazol-2-yl] carbamate
SMILESNC(=O)Oc1nc2c(Br)cccc2n1C(F)F
InChIInChI=1S/C9H6BrF2N3O2/c10-4-2-1-3-5-6(4)14-9(17-8(13)16)15(5)7(11)12/h1-3,7H,(H2,13,16)
InChIKeyBPGRUFCGTHBCQA-UHFFFAOYSA-N
XLogP2.65
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.07
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-bromo-1-(difluoromethyl)benzimidazol-2-yl] carbamate?
The IUPAC name of [4-bromo-1-(difluoromethyl)benzimidazol-2-yl] carbamate (CID 175381531) is [4-bromo-1-(difluoromethyl)benzimidazol-2-yl] carbamate.
What is the SMILES notation for [4-bromo-1-(difluoromethyl)benzimidazol-2-yl] carbamate?
The canonical SMILES for [4-bromo-1-(difluoromethyl)benzimidazol-2-yl] carbamate is NC(=O)Oc1nc2c(Br)cccc2n1C(F)F.
What is the InChIKey of [4-bromo-1-(difluoromethyl)benzimidazol-2-yl] carbamate?
The InChIKey is BPGRUFCGTHBCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF2N3O2/c10-4-2-1-3-5-6(4)14-9(17-8(13)16)15(5)7(11)12/h1-3,7H,(H2,13,16).
What are the key properties of [4-bromo-1-(difluoromethyl)benzimidazol-2-yl] carbamate?
[4-bromo-1-(difluoromethyl)benzimidazol-2-yl] carbamate has a molecular weight of 306.07 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-1-(difluoromethyl)benzimidazol-2-yl] carbamate is sourced from PubChem (CID 175381531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).