3-(difluoromethyl)-1-ethyl-5-(2-propan-2-ylidenehydrazinyl)benzimidazol-2-one

C13H16F2N4O — CID 170216617

IUPAC3-(difluoromethyl)-1-ethyl-5-(2-propan-2-ylidenehydrazinyl)benzimidazol-2-one
SMILESCCn1c(=O)n(C(F)F)c2cc(NN=C(C)C)ccc21
InChIInChI=1S/C13H16F2N4O/c1-4-18-10-6-5-9(17-16-8(2)3)7-11(10)19(12(14)15)13(18)20/h5-7,12,17H,4H2,1-3H3
InChIKeyHFXFQGLHFXSPSX-UHFFFAOYSA-N
MW282.29 g/mol
LogP3.03
Rot. Bonds4

About 3-(difluoromethyl)-1-ethyl-5-(2-propan-2-ylidenehydrazinyl)benzimidazol-2-one

3-(difluoromethyl)-1-ethyl-5-(2-propan-2-ylidenehydrazinyl)benzimidazol-2-one (PubChem CID 170216617) has the molecular formula C13H16F2N4O and a molecular weight of 282.29 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-ethyl-5-(2-propan-2-ylidenehydrazinyl)benzimidazol-2-one.

Molecular Properties

Compound Name3-(difluoromethyl)-1-ethyl-5-(2-propan-2-ylidenehydrazinyl)benzimidazol-2-one
PubChem CID170216617
Molecular FormulaC13H16F2N4O
Molecular Weight282.29 g/mol
Exact Mass282.13
IUPAC Name3-(difluoromethyl)-1-ethyl-5-(2-propan-2-ylidenehydrazinyl)benzimidazol-2-one
SMILESCCn1c(=O)n(C(F)F)c2cc(NN=C(C)C)ccc21
InChIInChI=1S/C13H16F2N4O/c1-4-18-10-6-5-9(17-16-8(2)3)7-11(10)19(12(14)15)13(18)20/h5-7,12,17H,4H2,1-3H3
InChIKeyHFXFQGLHFXSPSX-UHFFFAOYSA-N
XLogP3.03
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(difluoromethyl)-1-ethyl-5-(2-propan-2-ylidenehydrazinyl)benzimidazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Amino-1,3-diethyl-1,3-dihydro-benzoimidazol-2-one hydrochloride
CID 2983395
N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-2,2,2-trifluoroacetamide
CID 649424
5-amino-1,3-diethyl-1,3-dihydro-2H-benzimidazol-2-one
CID 1511095
5-Amino-1-ethyl-1,3-dihydro-2H-benzimidazol-2-one
CID 11355814
3-methyl-4-(3,3,3-trifluoropropylamino)-1H-benzimidazol-2-one
CID 70909811
3-[1-(dimethylamino)-2-methylpropan-2-yl]-6-[[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]amino]-1H-benzimidazol-2-one
CID 87799782
3-[1-(dimethylamino)-2-methylpropan-2-yl]-6-[[(3Z,5Z)-6-fluorohepta-1,3,5-trien-3-yl]amino]-1H-benzimidazol-2-one
CID 87799784
3-methyl-4-[2,2,2-trifluoroethyl(3,3,3-trifluoropropyl)amino]-1H-benzimidazol-2-one
CID 89091884
3-[1-(dimethylamino)-2-methylpropan-2-yl]-6-(6-fluorohepta-1,5-dien-3-ylideneamino)-1H-benzimidazol-2-one
CID 91366677
5-amino-1-methyl-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2H-benzimidazol-2-one
CID 118091872
5-(Methoxyamino)-1-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-2-one
CID 132044320
5-amino-1-methyl-3-[[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]benzimidazol-2-one
CID 135386971

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-ethyl-5-(2-propan-2-ylidenehydrazinyl)benzimidazol-2-one?
The IUPAC name of 3-(difluoromethyl)-1-ethyl-5-(2-propan-2-ylidenehydrazinyl)benzimidazol-2-one (CID 170216617) is 3-(difluoromethyl)-1-ethyl-5-(2-propan-2-ylidenehydrazinyl)benzimidazol-2-one.
What is the SMILES notation for 3-(difluoromethyl)-1-ethyl-5-(2-propan-2-ylidenehydrazinyl)benzimidazol-2-one?
The canonical SMILES for 3-(difluoromethyl)-1-ethyl-5-(2-propan-2-ylidenehydrazinyl)benzimidazol-2-one is CCn1c(=O)n(C(F)F)c2cc(NN=C(C)C)ccc21.
What is the InChIKey of 3-(difluoromethyl)-1-ethyl-5-(2-propan-2-ylidenehydrazinyl)benzimidazol-2-one?
The InChIKey is HFXFQGLHFXSPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N4O/c1-4-18-10-6-5-9(17-16-8(2)3)7-11(10)19(12(14)15)13(18)20/h5-7,12,17H,4H2,1-3H3.
What are the key properties of 3-(difluoromethyl)-1-ethyl-5-(2-propan-2-ylidenehydrazinyl)benzimidazol-2-one?
3-(difluoromethyl)-1-ethyl-5-(2-propan-2-ylidenehydrazinyl)benzimidazol-2-one has a molecular weight of 282.29 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-ethyl-5-(2-propan-2-ylidenehydrazinyl)benzimidazol-2-one is sourced from PubChem (CID 170216617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).