5-amino-3-(difluoromethyl)-1-methylbenzimidazol-2-one

C9H9F2N3O — CID 162519811

IUPAC5-amino-3-(difluoromethyl)-1-methylbenzimidazol-2-one
SMILESCn1c(=O)n(C(F)F)c2cc(N)ccc21
InChIInChI=1S/C9H9F2N3O/c1-13-6-3-2-5(12)4-7(6)14(8(10)11)9(13)15/h2-4,8H,12H2,1H3
InChIKeyRTIQCZQKZQRNJF-UHFFFAOYSA-N
MW213.19 g/mol
LogP1.32
Rot. Bonds1

About 5-amino-3-(difluoromethyl)-1-methylbenzimidazol-2-one

5-amino-3-(difluoromethyl)-1-methylbenzimidazol-2-one (PubChem CID 162519811) has the molecular formula C9H9F2N3O and a molecular weight of 213.19 g/mol. Its IUPAC name is 5-amino-3-(difluoromethyl)-1-methylbenzimidazol-2-one.

Molecular Properties

Compound Name5-amino-3-(difluoromethyl)-1-methylbenzimidazol-2-one
PubChem CID162519811
Molecular FormulaC9H9F2N3O
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Name5-amino-3-(difluoromethyl)-1-methylbenzimidazol-2-one
SMILESCn1c(=O)n(C(F)F)c2cc(N)ccc21
InChIInChI=1S/C9H9F2N3O/c1-13-6-3-2-5(12)4-7(6)14(8(10)11)9(13)15/h2-4,8H,12H2,1H3
InChIKeyRTIQCZQKZQRNJF-UHFFFAOYSA-N
XLogP1.32
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(difluoromethyl)-1-methylbenzimidazol-2-one?
The IUPAC name of 5-amino-3-(difluoromethyl)-1-methylbenzimidazol-2-one (CID 162519811) is 5-amino-3-(difluoromethyl)-1-methylbenzimidazol-2-one.
What is the SMILES notation for 5-amino-3-(difluoromethyl)-1-methylbenzimidazol-2-one?
The canonical SMILES for 5-amino-3-(difluoromethyl)-1-methylbenzimidazol-2-one is Cn1c(=O)n(C(F)F)c2cc(N)ccc21.
What is the InChIKey of 5-amino-3-(difluoromethyl)-1-methylbenzimidazol-2-one?
The InChIKey is RTIQCZQKZQRNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2N3O/c1-13-6-3-2-5(12)4-7(6)14(8(10)11)9(13)15/h2-4,8H,12H2,1H3.
What are the key properties of 5-amino-3-(difluoromethyl)-1-methylbenzimidazol-2-one?
5-amino-3-(difluoromethyl)-1-methylbenzimidazol-2-one has a molecular weight of 213.19 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(difluoromethyl)-1-methylbenzimidazol-2-one is sourced from PubChem (CID 162519811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).