2-[(3,5-dimethoxyanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

C12H16F3N3O3 — CID 103369521

IUPAC2-[(3,5-dimethoxyanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCOc1cc(NCC(/C(N)=N/O)C(F)(F)F)cc(OC)c1
InChIInChI=1S/C12H16F3N3O3/c1-20-8-3-7(4-9(5-8)21-2)17-6-10(11(16)18-19)12(13,14)15/h3-5,10,17,19H,6H2,1-2H3,(H2,16,18)
InChIKeyZNBPLBGTZGQGNS-UHFFFAOYSA-N
MW307.27 g/mol
LogP2.04
Rot. Bonds6

About 2-[(3,5-dimethoxyanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

2-[(3,5-dimethoxyanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (PubChem CID 103369521) has the molecular formula C12H16F3N3O3 and a molecular weight of 307.27 g/mol. Its IUPAC name is 2-[(3,5-dimethoxyanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[(3,5-dimethoxyanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
PubChem CID103369521
Molecular FormulaC12H16F3N3O3
Molecular Weight307.27 g/mol
Exact Mass307.11
IUPAC Name2-[(3,5-dimethoxyanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCOc1cc(NCC(/C(N)=N/O)C(F)(F)F)cc(OC)c1
InChIInChI=1S/C12H16F3N3O3/c1-20-8-3-7(4-9(5-8)21-2)17-6-10(11(16)18-19)12(13,14)15/h3-5,10,17,19H,6H2,1-2H3,(H2,16,18)
InChIKeyZNBPLBGTZGQGNS-UHFFFAOYSA-N
XLogP2.04
TPSA89.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(3,5-difluoroanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369584
3,3,3-trifluoro-N'-hydroxy-2-[(4-methoxy-3-methylanilino)methyl]propanimidamide
CID 103369786
2-[(4-chloro-3-methoxyanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 107622049
3,3,3-trifluoro-N'-hydroxy-2-[(4-propan-2-yloxyanilino)methyl]propanimidamide
CID 103369598
2-[[4-(difluoromethoxy)anilino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369607
3,3,3-trifluoro-N'-hydroxy-2-[(4-propan-2-ylanilino)methyl]propanimidamide
CID 103369528
3,3,3-trifluoro-N'-hydroxy-2-[(3-methylsulfanylanilino)methyl]propanimidamide
CID 103369484
3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]propanimidamide
CID 103370044
3,3,3-trifluoro-N'-hydroxy-2-[(2,4,6-trifluoroanilino)methyl]propanimidamide
CID 103369932
2-[(4-bromo-2,6-dimethylanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369571
3,3,3-trifluoro-N'-hydroxy-2-[(2,4,6-trichloroanilino)methyl]propanimidamide
CID 103369603
2-(3,5-dimethoxyanilino)-N'-hydroxybutanimidamide
CID 77025318

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethoxyanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The IUPAC name of 2-[(3,5-dimethoxyanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (CID 103369521) is 2-[(3,5-dimethoxyanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[(3,5-dimethoxyanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[(3,5-dimethoxyanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is COc1cc(NCC(/C(N)=N/O)C(F)(F)F)cc(OC)c1.
What is the InChIKey of 2-[(3,5-dimethoxyanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is ZNBPLBGTZGQGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O3/c1-20-8-3-7(4-9(5-8)21-2)17-6-10(11(16)18-19)12(13,14)15/h3-5,10,17,19H,6H2,1-2H3,(H2,16,18).
What are the key properties of 2-[(3,5-dimethoxyanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
2-[(3,5-dimethoxyanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide has a molecular weight of 307.27 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethoxyanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is sourced from PubChem (CID 103369521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).