4-[4-chloro-3-(trifluoromethyl)anilino]-N'-hydroxy-2,2-dimethylbutanimidamide

C13H17ClF3N3O — CID 77062121

IUPAC4-[4-chloro-3-(trifluoromethyl)anilino]-N'-hydroxy-2,2-dimethylbutanimidamide
SMILESCC(C)(CCNc1ccc(Cl)c(C(F)(F)F)c1)C(N)=NO
InChIInChI=1S/C13H17ClF3N3O/c1-12(2,11(18)20-21)5-6-19-8-3-4-10(14)9(7-8)13(15,16)17/h3-4,7,19,21H,5-6H2,1-2H3,(H2,18,20)
InChIKeyIJYCKDCWCLZAPV-UHFFFAOYSA-N
MW323.75 g/mol
LogP3.93
Rot. Bonds5

About 4-[4-chloro-3-(trifluoromethyl)anilino]-N'-hydroxy-2,2-dimethylbutanimidamide

4-[4-chloro-3-(trifluoromethyl)anilino]-N'-hydroxy-2,2-dimethylbutanimidamide (PubChem CID 77062121) has the molecular formula C13H17ClF3N3O and a molecular weight of 323.75 g/mol. Its IUPAC name is 4-[4-chloro-3-(trifluoromethyl)anilino]-N'-hydroxy-2,2-dimethylbutanimidamide.

Molecular Properties

Compound Name4-[4-chloro-3-(trifluoromethyl)anilino]-N'-hydroxy-2,2-dimethylbutanimidamide
PubChem CID77062121
Molecular FormulaC13H17ClF3N3O
Molecular Weight323.75 g/mol
Exact Mass323.10
IUPAC Name4-[4-chloro-3-(trifluoromethyl)anilino]-N'-hydroxy-2,2-dimethylbutanimidamide
SMILESCC(C)(CCNc1ccc(Cl)c(C(F)(F)F)c1)C(N)=NO
InChIInChI=1S/C13H17ClF3N3O/c1-12(2,11(18)20-21)5-6-19-8-3-4-10(14)9(7-8)13(15,16)17/h3-4,7,19,21H,5-6H2,1-2H3,(H2,18,20)
InChIKeyIJYCKDCWCLZAPV-UHFFFAOYSA-N
XLogP3.93
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.75
LogP ≤ 53.93
H-Bond Donors ≤ 53
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

4-(3,4-dichloroanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77061870
4-(2-chloro-5-fluoroanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 107528785
5-(3-chloro-4-methoxyanilino)-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77063921
4-(4-bromo-3-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77062127
4-chloro-N-(4-methylpentyl)-3-(trifluoromethyl)aniline
CID 83155392
5-(3,4-dimethylanilino)-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77063963
4-[4-chloro-3-(trifluoromethyl)anilino]-N-methylbutanamide
CID 63892047
4-(2,3-dichloroanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77062239
4-(5-chloro-2-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77062230
4-chloro-N-(2-methylsulfonylethyl)-3-(trifluoromethyl)aniline
CID 60721760
4-(3-fluoro-5-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 79049505
5-(4-fluoro-3-methylanilino)-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77063562

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-(trifluoromethyl)anilino]-N'-hydroxy-2,2-dimethylbutanimidamide?
The IUPAC name of 4-[4-chloro-3-(trifluoromethyl)anilino]-N'-hydroxy-2,2-dimethylbutanimidamide (CID 77062121) is 4-[4-chloro-3-(trifluoromethyl)anilino]-N'-hydroxy-2,2-dimethylbutanimidamide.
What is the SMILES notation for 4-[4-chloro-3-(trifluoromethyl)anilino]-N'-hydroxy-2,2-dimethylbutanimidamide?
The canonical SMILES for 4-[4-chloro-3-(trifluoromethyl)anilino]-N'-hydroxy-2,2-dimethylbutanimidamide is CC(C)(CCNc1ccc(Cl)c(C(F)(F)F)c1)C(N)=NO.
What is the InChIKey of 4-[4-chloro-3-(trifluoromethyl)anilino]-N'-hydroxy-2,2-dimethylbutanimidamide?
The InChIKey is IJYCKDCWCLZAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3N3O/c1-12(2,11(18)20-21)5-6-19-8-3-4-10(14)9(7-8)13(15,16)17/h3-4,7,19,21H,5-6H2,1-2H3,(H2,18,20).
What are the key properties of 4-[4-chloro-3-(trifluoromethyl)anilino]-N'-hydroxy-2,2-dimethylbutanimidamide?
4-[4-chloro-3-(trifluoromethyl)anilino]-N'-hydroxy-2,2-dimethylbutanimidamide has a molecular weight of 323.75 g/mol, XLogP of 3.93, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-(trifluoromethyl)anilino]-N'-hydroxy-2,2-dimethylbutanimidamide is sourced from PubChem (CID 77062121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).