6,7-difluoro-1-(oxolan-3-ylmethyl)benzimidazol-2-amine

C12H13F2N3O — CID 55119012

IUPAC6,7-difluoro-1-(oxolan-3-ylmethyl)benzimidazol-2-amine
SMILESNc1nc2ccc(F)c(F)c2n1CC1CCOC1
InChIInChI=1S/C12H13F2N3O/c13-8-1-2-9-11(10(8)14)17(12(15)16-9)5-7-3-4-18-6-7/h1-2,7H,3-6H2,(H2,15,16)
InChIKeyWLLAYOZCWDJJAN-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.93
Rot. Bonds2

About 6,7-difluoro-1-(oxolan-3-ylmethyl)benzimidazol-2-amine

6,7-difluoro-1-(oxolan-3-ylmethyl)benzimidazol-2-amine (PubChem CID 55119012) has the molecular formula C12H13F2N3O and a molecular weight of 253.25 g/mol. Its IUPAC name is 6,7-difluoro-1-(oxolan-3-ylmethyl)benzimidazol-2-amine.

Molecular Properties

Compound Name6,7-difluoro-1-(oxolan-3-ylmethyl)benzimidazol-2-amine
PubChem CID55119012
Molecular FormulaC12H13F2N3O
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name6,7-difluoro-1-(oxolan-3-ylmethyl)benzimidazol-2-amine
SMILESNc1nc2ccc(F)c(F)c2n1CC1CCOC1
InChIInChI=1S/C12H13F2N3O/c13-8-1-2-9-11(10(8)14)17(12(15)16-9)5-7-3-4-18-6-7/h1-2,7H,3-6H2,(H2,15,16)
InChIKeyWLLAYOZCWDJJAN-UHFFFAOYSA-N
XLogP1.93
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-1-(oxolan-3-ylmethyl)benzimidazol-2-amine?
The IUPAC name of 6,7-difluoro-1-(oxolan-3-ylmethyl)benzimidazol-2-amine (CID 55119012) is 6,7-difluoro-1-(oxolan-3-ylmethyl)benzimidazol-2-amine.
What is the SMILES notation for 6,7-difluoro-1-(oxolan-3-ylmethyl)benzimidazol-2-amine?
The canonical SMILES for 6,7-difluoro-1-(oxolan-3-ylmethyl)benzimidazol-2-amine is Nc1nc2ccc(F)c(F)c2n1CC1CCOC1.
What is the InChIKey of 6,7-difluoro-1-(oxolan-3-ylmethyl)benzimidazol-2-amine?
The InChIKey is WLLAYOZCWDJJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O/c13-8-1-2-9-11(10(8)14)17(12(15)16-9)5-7-3-4-18-6-7/h1-2,7H,3-6H2,(H2,15,16).
What are the key properties of 6,7-difluoro-1-(oxolan-3-ylmethyl)benzimidazol-2-amine?
6,7-difluoro-1-(oxolan-3-ylmethyl)benzimidazol-2-amine has a molecular weight of 253.25 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-1-(oxolan-3-ylmethyl)benzimidazol-2-amine is sourced from PubChem (CID 55119012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).