2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide

C14H18F3N3O — CID 79177638

IUPAC2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide
SMILESCC1CN(c2ccc(C(F)(F)F)cc2C(N)=NO)CC1C
InChIInChI=1S/C14H18F3N3O/c1-8-6-20(7-9(8)2)12-4-3-10(14(15,16)17)5-11(12)13(18)19-21/h3-5,8-9,21H,6-7H2,1-2H3,(H2,18,19)
InChIKeyVVBVJRDVWFIAGL-UHFFFAOYSA-N
MW301.31 g/mol
LogP2.89
Rot. Bonds2

About 2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide

2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide (PubChem CID 79177638) has the molecular formula C14H18F3N3O and a molecular weight of 301.31 g/mol. Its IUPAC name is 2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound Name2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide
PubChem CID79177638
Molecular FormulaC14H18F3N3O
Molecular Weight301.31 g/mol
Exact Mass301.14
IUPAC Name2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide
SMILESCC1CN(c2ccc(C(F)(F)F)cc2C(N)=NO)CC1C
InChIInChI=1S/C14H18F3N3O/c1-8-6-20(7-9(8)2)12-4-3-10(14(15,16)17)5-11(12)13(18)19-21/h3-5,8-9,21H,6-7H2,1-2H3,(H2,18,19)
InChIKeyVVBVJRDVWFIAGL-UHFFFAOYSA-N
XLogP2.89
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 79189095
4-chloro-2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 79187962
2-(2,6-dimethylmorpholin-4-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77004286
2-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxy-5-methylbenzenecarboximidamide
CID 114017234
5-chloro-2-(3,5-dimethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 76944937
2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile
CID 80524023
2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-N'-hydroxybenzenecarboximidamide
CID 81464986
2-[cyclopropylmethyl(ethyl)amino]-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide
CID 76996444
N'-hydroxy-5-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidamide
CID 107930080
5-(trifluoromethyl)-2-(3,4,5-trimethylpiperazin-1-yl)aniline
CID 114543002
N'-hydroxy-2-[methyl(thiolan-3-yl)amino]-5-(trifluoromethyl)benzenecarboximidamide
CID 43296689
N'-hydroxy-2-[methyl(pentan-2-yl)amino]-5-(trifluoromethyl)benzenecarboximidamide
CID 43572150

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of 2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide (CID 79177638) is 2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for 2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for 2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide is CC1CN(c2ccc(C(F)(F)F)cc2C(N)=NO)CC1C.
What is the InChIKey of 2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is VVBVJRDVWFIAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O/c1-8-6-20(7-9(8)2)12-4-3-10(14(15,16)17)5-11(12)13(18)19-21/h3-5,8-9,21H,6-7H2,1-2H3,(H2,18,19).
What are the key properties of 2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide?
2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 301.31 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 79177638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).