2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-5-methylbenzenecarboximidamide

C13H16F3N3O — CID 107929868

IUPAC2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-5-methylbenzenecarboximidamide
SMILESCc1ccc(N(CC(F)(F)F)C2CC2)c(/C(N)=N/O)c1
InChIInChI=1S/C13H16F3N3O/c1-8-2-5-11(10(6-8)12(17)18-20)19(9-3-4-9)7-13(14,15)16/h2,5-6,9,20H,3-4,7H2,1H3,(H2,17,18)
InChIKeyNGJPTKSETCKBBQ-UHFFFAOYSA-N
MW287.29 g/mol
LogP2.62
Rot. Bonds4

About 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-5-methylbenzenecarboximidamide

2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-5-methylbenzenecarboximidamide (PubChem CID 107929868) has the molecular formula C13H16F3N3O and a molecular weight of 287.29 g/mol. Its IUPAC name is 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-5-methylbenzenecarboximidamide.

Molecular Properties

Compound Name2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-5-methylbenzenecarboximidamide
PubChem CID107929868
Molecular FormulaC13H16F3N3O
Molecular Weight287.29 g/mol
Exact Mass287.12
IUPAC Name2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-5-methylbenzenecarboximidamide
SMILESCc1ccc(N(CC(F)(F)F)C2CC2)c(/C(N)=N/O)c1
InChIInChI=1S/C13H16F3N3O/c1-8-2-5-11(10(6-8)12(17)18-20)19(9-3-4-9)7-13(14,15)16/h2,5-6,9,20H,3-4,7H2,1H3,(H2,17,18)
InChIKeyNGJPTKSETCKBBQ-UHFFFAOYSA-N
XLogP2.62
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 52.62
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-[cyclohexyl(2-hydroxyethyl)amino]-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107929848
2-[cyclopropyl(2-hydroxyethyl)amino]-N'-hydroxy-4-methylbenzenecarboximidamide
CID 62307954
5-bromo-2-[cyclopropyl(cyclopropylmethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114892588
2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-5-fluorobenzoic acid
CID 55010433
2-[cyclopropyl(cyclopropylmethyl)amino]-5-methylbenzenecarbothioamide
CID 107929043
2-[cyclopropylmethyl(ethyl)amino]-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide
CID 76996444
N'-hydroxy-5-methyl-2-[methyl(pentan-3-yl)amino]benzenecarboximidamide
CID 107929771
1-N-cyclopropyl-2-fluoro-1-N-(2,2,2-trifluoroethyl)benzene-1,4-diamine
CID 55011299
2-[bis(cyclopropylmethyl)amino]-N'-hydroxy-4-methylbenzenecarboximidamide
CID 77022737
2-(4-fluoro-N-methylanilino)-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107929880
2-[3-(dimethylamino)propyl-methylamino]-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107929934
4-bromo-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide
CID 114903042

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-5-methylbenzenecarboximidamide?
The IUPAC name of 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-5-methylbenzenecarboximidamide (CID 107929868) is 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-5-methylbenzenecarboximidamide.
What is the SMILES notation for 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-5-methylbenzenecarboximidamide?
The canonical SMILES for 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-5-methylbenzenecarboximidamide is Cc1ccc(N(CC(F)(F)F)C2CC2)c(/C(N)=N/O)c1.
What is the InChIKey of 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-5-methylbenzenecarboximidamide?
The InChIKey is NGJPTKSETCKBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O/c1-8-2-5-11(10(6-8)12(17)18-20)19(9-3-4-9)7-13(14,15)16/h2,5-6,9,20H,3-4,7H2,1H3,(H2,17,18).
What are the key properties of 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-5-methylbenzenecarboximidamide?
2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-5-methylbenzenecarboximidamide has a molecular weight of 287.29 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-5-methylbenzenecarboximidamide is sourced from PubChem (CID 107929868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).