4-(2-chloro-5-fluoroanilino)-N'-hydroxy-2,2-dimethylbutanimidamide

C12H17ClFN3O — CID 107528785

IUPAC4-(2-chloro-5-fluoroanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
SMILESCC(C)(CCNc1cc(F)ccc1Cl)/C(N)=N/O
InChIInChI=1S/C12H17ClFN3O/c1-12(2,11(15)17-18)5-6-16-10-7-8(14)3-4-9(10)13/h3-4,7,16,18H,5-6H2,1-2H3,(H2,15,17)
InChIKeyLRCGAPYIHKIUIV-UHFFFAOYSA-N
MW273.74 g/mol
LogP3.05
Rot. Bonds5

About 4-(2-chloro-5-fluoroanilino)-N'-hydroxy-2,2-dimethylbutanimidamide

4-(2-chloro-5-fluoroanilino)-N'-hydroxy-2,2-dimethylbutanimidamide (PubChem CID 107528785) has the molecular formula C12H17ClFN3O and a molecular weight of 273.74 g/mol. Its IUPAC name is 4-(2-chloro-5-fluoroanilino)-N'-hydroxy-2,2-dimethylbutanimidamide.

Molecular Properties

Compound Name4-(2-chloro-5-fluoroanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
PubChem CID107528785
Molecular FormulaC12H17ClFN3O
Molecular Weight273.74 g/mol
Exact Mass273.10
IUPAC Name4-(2-chloro-5-fluoroanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
SMILESCC(C)(CCNc1cc(F)ccc1Cl)/C(N)=N/O
InChIInChI=1S/C12H17ClFN3O/c1-12(2,11(15)17-18)5-6-16-10-7-8(14)3-4-9(10)13/h3-4,7,16,18H,5-6H2,1-2H3,(H2,15,17)
InChIKeyLRCGAPYIHKIUIV-UHFFFAOYSA-N
XLogP3.05
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 53.05
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-(2-chloro-5-methoxyanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77062149
4-(3,4-dichloroanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77061870
5-(2,4-difluoroanilino)-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77063764
5-(2-chloro-5-methoxyanilino)-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77064018
3-(2-chloro-5-fluoroanilino)-N'-hydroxypropanimidamide
CID 107528793
4-[4-chloro-3-(trifluoromethyl)anilino]-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77062121
4-(2,3-dichloroanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77062239
4-(5-chloro-2-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77062230
N'-hydroxy-2,2-dimethyl-4-(2,3,4-trifluoroanilino)butanimidamide
CID 77062052
4-(3-chloro-2-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77062335
5-(2,5-dichloro-4-methylanilino)-N'-hydroxy-2,2-dimethylpentanimidamide
CID 104727352
6-(2-chloro-4-fluorophenoxy)-N'-hydroxy-2,2-dimethylhexanimidamide
CID 106711821

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-fluoroanilino)-N'-hydroxy-2,2-dimethylbutanimidamide?
The IUPAC name of 4-(2-chloro-5-fluoroanilino)-N'-hydroxy-2,2-dimethylbutanimidamide (CID 107528785) is 4-(2-chloro-5-fluoroanilino)-N'-hydroxy-2,2-dimethylbutanimidamide.
What is the SMILES notation for 4-(2-chloro-5-fluoroanilino)-N'-hydroxy-2,2-dimethylbutanimidamide?
The canonical SMILES for 4-(2-chloro-5-fluoroanilino)-N'-hydroxy-2,2-dimethylbutanimidamide is CC(C)(CCNc1cc(F)ccc1Cl)/C(N)=N/O.
What is the InChIKey of 4-(2-chloro-5-fluoroanilino)-N'-hydroxy-2,2-dimethylbutanimidamide?
The InChIKey is LRCGAPYIHKIUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFN3O/c1-12(2,11(15)17-18)5-6-16-10-7-8(14)3-4-9(10)13/h3-4,7,16,18H,5-6H2,1-2H3,(H2,15,17).
What are the key properties of 4-(2-chloro-5-fluoroanilino)-N'-hydroxy-2,2-dimethylbutanimidamide?
4-(2-chloro-5-fluoroanilino)-N'-hydroxy-2,2-dimethylbutanimidamide has a molecular weight of 273.74 g/mol, XLogP of 3.05, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-fluoroanilino)-N'-hydroxy-2,2-dimethylbutanimidamide is sourced from PubChem (CID 107528785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).