2-[(4-chloro-3-methoxyanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

C11H13ClF3N3O2 — CID 107622049

IUPAC2-[(4-chloro-3-methoxyanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCOc1cc(NCC(/C(N)=N/O)C(F)(F)F)ccc1Cl
InChIInChI=1S/C11H13ClF3N3O2/c1-20-9-4-6(2-3-8(9)12)17-5-7(10(16)18-19)11(13,14)15/h2-4,7,17,19H,5H2,1H3,(H2,16,18)
InChIKeyOIIHYHMUQPGCPF-UHFFFAOYSA-N
MW311.69 g/mol
LogP2.69
Rot. Bonds5

About 2-[(4-chloro-3-methoxyanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

2-[(4-chloro-3-methoxyanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (PubChem CID 107622049) has the molecular formula C11H13ClF3N3O2 and a molecular weight of 311.69 g/mol. Its IUPAC name is 2-[(4-chloro-3-methoxyanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[(4-chloro-3-methoxyanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
PubChem CID107622049
Molecular FormulaC11H13ClF3N3O2
Molecular Weight311.69 g/mol
Exact Mass311.06
IUPAC Name2-[(4-chloro-3-methoxyanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCOc1cc(NCC(/C(N)=N/O)C(F)(F)F)ccc1Cl
InChIInChI=1S/C11H13ClF3N3O2/c1-20-9-4-6(2-3-8(9)12)17-5-7(10(16)18-19)11(13,14)15/h2-4,7,17,19H,5H2,1H3,(H2,16,18)
InChIKeyOIIHYHMUQPGCPF-UHFFFAOYSA-N
XLogP2.69
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.69
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

3,3,3-trifluoro-N'-hydroxy-2-[(4-methoxy-3-methylanilino)methyl]propanimidamide
CID 103369786
2-[(3,5-dimethoxyanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369521
3,3,3-trifluoro-N'-hydroxy-2-[(4-propan-2-ylanilino)methyl]propanimidamide
CID 103369528
3,3,3-trifluoro-N'-hydroxy-2-[(4-propan-2-yloxyanilino)methyl]propanimidamide
CID 103369598
3,3,3-trifluoro-N'-hydroxy-2-[(2,4,6-trichloroanilino)methyl]propanimidamide
CID 103369603
2-[[4-(difluoromethoxy)anilino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369607
3,3,3-trifluoro-N'-hydroxy-2-[(3-methylsulfanylanilino)methyl]propanimidamide
CID 103369484
methyl 3-(4-chloro-3-methoxyanilino)-2-methylpropanoate
CID 107621442
1-(4-chloro-3-methoxyanilino)-3-methoxypropan-2-ol
CID 107621631
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
4-chloro-3-methoxy-N-(3-methoxy-2-methylpropyl)aniline
CID 107272154

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-methoxyanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The IUPAC name of 2-[(4-chloro-3-methoxyanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (CID 107622049) is 2-[(4-chloro-3-methoxyanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[(4-chloro-3-methoxyanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[(4-chloro-3-methoxyanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is COc1cc(NCC(/C(N)=N/O)C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-[(4-chloro-3-methoxyanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is OIIHYHMUQPGCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3N3O2/c1-20-9-4-6(2-3-8(9)12)17-5-7(10(16)18-19)11(13,14)15/h2-4,7,17,19H,5H2,1H3,(H2,16,18).
What are the key properties of 2-[(4-chloro-3-methoxyanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
2-[(4-chloro-3-methoxyanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide has a molecular weight of 311.69 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-methoxyanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is sourced from PubChem (CID 107622049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).