N'-(2,2-dimethylpropanoyl)-4-fluoro-1H-benzimidazole-5-carbohydrazide

C13H15FN4O2 — CID 154843738

IUPACN'-(2,2-dimethylpropanoyl)-4-fluoro-1H-benzimidazole-5-carbohydrazide
SMILESCC(C)(C)C(=O)NNC(=O)c1ccc2[nH]cnc2c1F
InChIInChI=1S/C13H15FN4O2/c1-13(2,3)12(20)18-17-11(19)7-4-5-8-10(9(7)14)16-6-15-8/h4-6H,1-3H3,(H,15,16)(H,17,19)(H,18,20)
InChIKeyLTCBQXHJTSMAPY-UHFFFAOYSA-N
MW278.29 g/mol
LogP1.51
Rot. Bonds1

About N'-(2,2-dimethylpropanoyl)-4-fluoro-1H-benzimidazole-5-carbohydrazide

N'-(2,2-dimethylpropanoyl)-4-fluoro-1H-benzimidazole-5-carbohydrazide (PubChem CID 154843738) has the molecular formula C13H15FN4O2 and a molecular weight of 278.29 g/mol. Its IUPAC name is N'-(2,2-dimethylpropanoyl)-4-fluoro-1H-benzimidazole-5-carbohydrazide.

Molecular Properties

Compound NameN'-(2,2-dimethylpropanoyl)-4-fluoro-1H-benzimidazole-5-carbohydrazide
PubChem CID154843738
Molecular FormulaC13H15FN4O2
Molecular Weight278.29 g/mol
Exact Mass278.12
IUPAC NameN'-(2,2-dimethylpropanoyl)-4-fluoro-1H-benzimidazole-5-carbohydrazide
SMILESCC(C)(C)C(=O)NNC(=O)c1ccc2[nH]cnc2c1F
InChIInChI=1S/C13H15FN4O2/c1-13(2,3)12(20)18-17-11(19)7-4-5-8-10(9(7)14)16-6-15-8/h4-6H,1-3H3,(H,15,16)(H,17,19)(H,18,20)
InChIKeyLTCBQXHJTSMAPY-UHFFFAOYSA-N
XLogP1.51
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluoro-1H-benzimidazol-5-yl)acetic acid
CID 130882212
1-(7-fluoro-3H-benzimidazol-5-yl)-2,2-dimethylpropan-1-one
CID 58252562
N-(5-cyclohexyl-1H-pyrazol-3-yl)-4-fluoro-1H-benzimidazole-5-carboxamide
CID 154832241
methyl 4-amino-1H-benzimidazole-5-carboxylate
CID 131010029
4-fluoro-5-methoxy-1H-benzimidazole
CID 130850479
4-fluoro-N-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 167948261
4-chloro-1H-benzimidazole-5-carboxamide
CID 130877031
4-(difluoromethyl)-1H-benzimidazole-5-carboxylic acid
CID 131609729
N-(4-fluorophenyl)-1H-benzimidazole-4-carboxamide
CID 110700914
3-(1H-benzimidazol-4-yl)-3-methylbutanoic acid
CID 117310850
2-(1H-benzimidazol-4-yl)propan-2-ol
CID 117277327
N-(cyclopropylmethyl)-1-(4-fluoro-1H-benzimidazole-5-carbonyl)piperidine-3-carboxamide
CID 126831173

Frequently Asked Questions

What is the IUPAC name of N'-(2,2-dimethylpropanoyl)-4-fluoro-1H-benzimidazole-5-carbohydrazide?
The IUPAC name of N'-(2,2-dimethylpropanoyl)-4-fluoro-1H-benzimidazole-5-carbohydrazide (CID 154843738) is N'-(2,2-dimethylpropanoyl)-4-fluoro-1H-benzimidazole-5-carbohydrazide.
What is the SMILES notation for N'-(2,2-dimethylpropanoyl)-4-fluoro-1H-benzimidazole-5-carbohydrazide?
The canonical SMILES for N'-(2,2-dimethylpropanoyl)-4-fluoro-1H-benzimidazole-5-carbohydrazide is CC(C)(C)C(=O)NNC(=O)c1ccc2[nH]cnc2c1F.
What is the InChIKey of N'-(2,2-dimethylpropanoyl)-4-fluoro-1H-benzimidazole-5-carbohydrazide?
The InChIKey is LTCBQXHJTSMAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O2/c1-13(2,3)12(20)18-17-11(19)7-4-5-8-10(9(7)14)16-6-15-8/h4-6H,1-3H3,(H,15,16)(H,17,19)(H,18,20).
What are the key properties of N'-(2,2-dimethylpropanoyl)-4-fluoro-1H-benzimidazole-5-carbohydrazide?
N'-(2,2-dimethylpropanoyl)-4-fluoro-1H-benzimidazole-5-carbohydrazide has a molecular weight of 278.29 g/mol, XLogP of 1.51, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,2-dimethylpropanoyl)-4-fluoro-1H-benzimidazole-5-carbohydrazide is sourced from PubChem (CID 154843738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).