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

C12H12F4N4O — CID 170216496

IUPAC1,3-bis(difluoromethyl)-5-(2-propan-2-ylidenehydrazinyl)benzimidazol-2-one
SMILESCC(C)=NNc1ccc2c(c1)n(C(F)F)c(=O)n2C(F)F
InChIInChI=1S/C12H12F4N4O/c1-6(2)17-18-7-3-4-8-9(5-7)20(11(15)16)12(21)19(8)10(13)14/h3-5,10-11,18H,1-2H3
InChIKeyDXLCYVAHNMLLCV-UHFFFAOYSA-N
MW304.25 g/mol
LogP3.40
Rot. Bonds4

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

1,3-bis(difluoromethyl)-5-(2-propan-2-ylidenehydrazinyl)benzimidazol-2-one (PubChem CID 170216496) has the molecular formula C12H12F4N4O and a molecular weight of 304.25 g/mol. Its IUPAC name is 1,3-bis(difluoromethyl)-5-(2-propan-2-ylidenehydrazinyl)benzimidazol-2-one.

Molecular Properties

Compound Name1,3-bis(difluoromethyl)-5-(2-propan-2-ylidenehydrazinyl)benzimidazol-2-one
PubChem CID170216496
Molecular FormulaC12H12F4N4O
Molecular Weight304.25 g/mol
Exact Mass304.09
IUPAC Name1,3-bis(difluoromethyl)-5-(2-propan-2-ylidenehydrazinyl)benzimidazol-2-one
SMILESCC(C)=NNc1ccc2c(c1)n(C(F)F)c(=O)n2C(F)F
InChIInChI=1S/C12H12F4N4O/c1-6(2)17-18-7-3-4-8-9(5-7)20(11(15)16)12(21)19(8)10(13)14/h3-5,10-11,18H,1-2H3
InChIKeyDXLCYVAHNMLLCV-UHFFFAOYSA-N
XLogP3.40
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 53.40
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'}

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Related Compounds

5-amino-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 779710
N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-2,2,2-trifluoroacetamide
CID 649424
5-Amino-1,3-dihydro-1-methyl-2H-benzimidazol-2-one
CID 15508437
6-Amino-1-methyl-1H-benzo[d]imidazol-2(3H)-one
CID 45078280
3-methyl-4-(3,3,3-trifluoropropylamino)-1H-benzimidazol-2-one
CID 70909811
3-methyl-4-[2,2,2-trifluoroethyl(3,3,3-trifluoropropyl)amino]-1H-benzimidazol-2-one
CID 89091884
5-Amino-6-fluoro-1,3-dimethyl-1H-benzo[D]imidazol-2(3H)-one
CID 118091869
5-amino-1-methyl-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2H-benzimidazol-2-one
CID 118091872
5-amino-1-methyl-3-[[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]benzimidazol-2-one
CID 135386971
5-Amino-1,3-bis(difluoromethyl)benzimidazol-2-one
CID 153618744
5-Amino-1-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]benzimidazol-2-one
CID 156362092
5-Amino-3-(difluoromethyl)-1-methylbenzimidazol-2-one
CID 162519811

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(difluoromethyl)-5-(2-propan-2-ylidenehydrazinyl)benzimidazol-2-one?
The IUPAC name of 1,3-bis(difluoromethyl)-5-(2-propan-2-ylidenehydrazinyl)benzimidazol-2-one (CID 170216496) is 1,3-bis(difluoromethyl)-5-(2-propan-2-ylidenehydrazinyl)benzimidazol-2-one.
What is the SMILES notation for 1,3-bis(difluoromethyl)-5-(2-propan-2-ylidenehydrazinyl)benzimidazol-2-one?
The canonical SMILES for 1,3-bis(difluoromethyl)-5-(2-propan-2-ylidenehydrazinyl)benzimidazol-2-one is CC(C)=NNc1ccc2c(c1)n(C(F)F)c(=O)n2C(F)F.
What is the InChIKey of 1,3-bis(difluoromethyl)-5-(2-propan-2-ylidenehydrazinyl)benzimidazol-2-one?
The InChIKey is DXLCYVAHNMLLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4N4O/c1-6(2)17-18-7-3-4-8-9(5-7)20(11(15)16)12(21)19(8)10(13)14/h3-5,10-11,18H,1-2H3.
What are the key properties of 1,3-bis(difluoromethyl)-5-(2-propan-2-ylidenehydrazinyl)benzimidazol-2-one?
1,3-bis(difluoromethyl)-5-(2-propan-2-ylidenehydrazinyl)benzimidazol-2-one has a molecular weight of 304.25 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(difluoromethyl)-5-(2-propan-2-ylidenehydrazinyl)benzimidazol-2-one is sourced from PubChem (CID 170216496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).