3,3,3-trifluoro-N'-hydroxy-2-[(4-methoxy-3-methylanilino)methyl]propanimidamide

C12H16F3N3O2 — CID 103369786

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[(4-methoxy-3-methylanilino)methyl]propanimidamide
SMILESCOc1ccc(NCC(/C(N)=N/O)C(F)(F)F)cc1C
InChIInChI=1S/C12H16F3N3O2/c1-7-5-8(3-4-10(7)20-2)17-6-9(11(16)18-19)12(13,14)15/h3-5,9,17,19H,6H2,1-2H3,(H2,16,18)
InChIKeyVWVPFQZHLUHMGX-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.34
Rot. Bonds5

About 3,3,3-trifluoro-N'-hydroxy-2-[(4-methoxy-3-methylanilino)methyl]propanimidamide

3,3,3-trifluoro-N'-hydroxy-2-[(4-methoxy-3-methylanilino)methyl]propanimidamide (PubChem CID 103369786) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[(4-methoxy-3-methylanilino)methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[(4-methoxy-3-methylanilino)methyl]propanimidamide
PubChem CID103369786
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[(4-methoxy-3-methylanilino)methyl]propanimidamide
SMILESCOc1ccc(NCC(/C(N)=N/O)C(F)(F)F)cc1C
InChIInChI=1S/C12H16F3N3O2/c1-7-5-8(3-4-10(7)20-2)17-6-9(11(16)18-19)12(13,14)15/h3-5,9,17,19H,6H2,1-2H3,(H2,16,18)
InChIKeyVWVPFQZHLUHMGX-UHFFFAOYSA-N
XLogP2.34
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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'}

Analyze 3,3,3-trifluoro-N'-hydroxy-2-[(4-methoxy-3-methylanilino)methyl]propanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-chloro-3-methoxyanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 107622049
2-[(3,5-dimethoxyanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369521
3,3,3-trifluoro-N'-hydroxy-2-[(4-propan-2-yloxyanilino)methyl]propanimidamide
CID 103369598
N'-hydroxy-2-(4-methoxy-3-methylanilino)ethanimidamide
CID 77030951
2-[[4-(difluoromethoxy)anilino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369607
3,3,3-trifluoro-N'-hydroxy-2-[[3-(trifluoromethyl)anilino]methyl]propanimidamide
CID 103369501
3,3,3-trifluoro-N'-hydroxy-2-[(3-methylsulfanylanilino)methyl]propanimidamide
CID 103369484
2-amino-3-(4-methoxy-3-methylanilino)propanamide
CID 103243682
ethane;2-(4-methoxy-3-methylanilino)ethanol
CID 142353980
3,3,3-trifluoro-2-[(4-fluoro-3-methoxyanilino)methyl]propanoic acid
CID 103269167
3-(4-bromo-3-methoxyanilino)-N'-hydroxy-2-methylpropanimidamide
CID 82868251
3,3,3-trifluoro-N'-hydroxy-2-[[2-(2-methoxyethyl)anilino]methyl]propanimidamide
CID 103370255

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[(4-methoxy-3-methylanilino)methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[(4-methoxy-3-methylanilino)methyl]propanimidamide (CID 103369786) is 3,3,3-trifluoro-N'-hydroxy-2-[(4-methoxy-3-methylanilino)methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[(4-methoxy-3-methylanilino)methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[(4-methoxy-3-methylanilino)methyl]propanimidamide is COc1ccc(NCC(/C(N)=N/O)C(F)(F)F)cc1C.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[(4-methoxy-3-methylanilino)methyl]propanimidamide?
The InChIKey is VWVPFQZHLUHMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-7-5-8(3-4-10(7)20-2)17-6-9(11(16)18-19)12(13,14)15/h3-5,9,17,19H,6H2,1-2H3,(H2,16,18).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[(4-methoxy-3-methylanilino)methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[(4-methoxy-3-methylanilino)methyl]propanimidamide has a molecular weight of 291.27 g/mol, XLogP of 2.34, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N'-hydroxy-2-[(4-methoxy-3-methylanilino)methyl]propanimidamide is sourced from PubChem (CID 103369786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).