N'-hydroxy-2-[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]ethanimidamide

C13H15F3N4O — CID 115518307

IUPACN'-hydroxy-2-[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]ethanimidamide
SMILESN/C(Cc1nc2ccccc2n1CCCC(F)(F)F)=N/O
InChIInChI=1S/C13H15F3N4O/c14-13(15,16)6-3-7-20-10-5-2-1-4-9(10)18-12(20)8-11(17)19-21/h1-2,4-5,21H,3,6-8H2,(H2,17,19)
InChIKeyRYXDBFILUDNYJD-UHFFFAOYSA-N
MW300.28 g/mol
LogP2.67
Rot. Bonds5

About N'-hydroxy-2-[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]ethanimidamide

N'-hydroxy-2-[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]ethanimidamide (PubChem CID 115518307) has the molecular formula C13H15F3N4O and a molecular weight of 300.28 g/mol. Its IUPAC name is N'-hydroxy-2-[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]ethanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]ethanimidamide
PubChem CID115518307
Molecular FormulaC13H15F3N4O
Molecular Weight300.28 g/mol
Exact Mass300.12
IUPAC NameN'-hydroxy-2-[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]ethanimidamide
SMILESN/C(Cc1nc2ccccc2n1CCCC(F)(F)F)=N/O
InChIInChI=1S/C13H15F3N4O/c14-13(15,16)6-3-7-20-10-5-2-1-4-9(10)18-12(20)8-11(17)19-21/h1-2,4-5,21H,3,6-8H2,(H2,17,19)
InChIKeyRYXDBFILUDNYJD-UHFFFAOYSA-N
XLogP2.67
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]ethanethioamide
CID 115518301
2-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-N'-hydroxyethanimidamide
CID 114526601
N'-hydroxy-2-[1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]ethanimidamide
CID 77002937
2-(1-butylbenzimidazol-2-yl)ethanethioamide
CID 55244550
2-[1-(2-fluoroethyl)benzimidazol-2-yl]ethanethioamide
CID 80695955
2-(chloromethyl)-1-(3,3,3-trifluoropropyl)benzimidazole
CID 63226848
N'-hydroxy-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanimidamide
CID 19615374
N'-hydroxy-5-(2-methylbenzimidazol-1-yl)pentanimidamide
CID 54965968
2-[1-(3-ethylsulfonylpropyl)benzimidazol-2-yl]ethanethioamide
CID 65096873
2-amino-2-methyl-5-(2-propylbenzimidazol-1-yl)pentanamide
CID 115970917
methyl 2-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]acetate
CID 79475042
2-[1-(4,5-dimethyl-1,3-thiazol-2-yl)benzimidazol-2-yl]-N'-hydroxyethanimidamide
CID 77058048

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]ethanimidamide?
The IUPAC name of N'-hydroxy-2-[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]ethanimidamide (CID 115518307) is N'-hydroxy-2-[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]ethanimidamide.
What is the SMILES notation for N'-hydroxy-2-[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]ethanimidamide?
The canonical SMILES for N'-hydroxy-2-[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]ethanimidamide is N/C(Cc1nc2ccccc2n1CCCC(F)(F)F)=N/O.
What is the InChIKey of N'-hydroxy-2-[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]ethanimidamide?
The InChIKey is RYXDBFILUDNYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O/c14-13(15,16)6-3-7-20-10-5-2-1-4-9(10)18-12(20)8-11(17)19-21/h1-2,4-5,21H,3,6-8H2,(H2,17,19).
What are the key properties of N'-hydroxy-2-[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]ethanimidamide?
N'-hydroxy-2-[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]ethanimidamide has a molecular weight of 300.28 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]ethanimidamide is sourced from PubChem (CID 115518307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).