3,3,3-trifluoro-N'-hydroxy-2-[[3-(trifluoromethyl)anilino]methyl]propanimidamide

C11H11F6N3O — CID 103369501

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[[3-(trifluoromethyl)anilino]methyl]propanimidamide
SMILESN/C(=N/O)C(CNc1cccc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C11H11F6N3O/c12-10(13,14)6-2-1-3-7(4-6)19-5-8(9(18)20-21)11(15,16)17/h1-4,8,19,21H,5H2,(H2,18,20)
InChIKeyMMMKLJOQAWFQMZ-UHFFFAOYSA-N
MW315.22 g/mol
LogP3.04
Rot. Bonds4

About 3,3,3-trifluoro-N'-hydroxy-2-[[3-(trifluoromethyl)anilino]methyl]propanimidamide

3,3,3-trifluoro-N'-hydroxy-2-[[3-(trifluoromethyl)anilino]methyl]propanimidamide (PubChem CID 103369501) has the molecular formula C11H11F6N3O and a molecular weight of 315.22 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[[3-(trifluoromethyl)anilino]methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[[3-(trifluoromethyl)anilino]methyl]propanimidamide
PubChem CID103369501
Molecular FormulaC11H11F6N3O
Molecular Weight315.22 g/mol
Exact Mass315.08
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[[3-(trifluoromethyl)anilino]methyl]propanimidamide
SMILESN/C(=N/O)C(CNc1cccc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C11H11F6N3O/c12-10(13,14)6-2-1-3-7(4-6)19-5-8(9(18)20-21)11(15,16)17/h1-4,8,19,21H,5H2,(H2,18,20)
InChIKeyMMMKLJOQAWFQMZ-UHFFFAOYSA-N
XLogP3.04
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.22
LogP ≤ 53.04
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

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
2-[(4-chloro-3-methoxyanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 107622049
2-[[4-(difluoromethoxy)anilino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369607
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-trifluoroanilino)methyl]propanimidamide
CID 103369932
(2S)-1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]butan-2-ol
CID 1477628
3,3,3-trifluoro-N'-hydroxy-2-[(2,4,6-trichloroanilino)methyl]propanimidamide
CID 103369603
2-propan-2-yl-N'-[3-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 107440958
2-tert-butyl-1-[3-(trifluoromethyl)phenyl]guanidine
CID 62378697
2-[(4-bromo-2,6-difluoroanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369919
N-(3-amino-3-hydroxyimino-2-methylpropyl)-3-(trifluoromethyl)benzamide
CID 76953051

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[3-(trifluoromethyl)anilino]methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[3-(trifluoromethyl)anilino]methyl]propanimidamide (CID 103369501) is 3,3,3-trifluoro-N'-hydroxy-2-[[3-(trifluoromethyl)anilino]methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[[3-(trifluoromethyl)anilino]methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[[3-(trifluoromethyl)anilino]methyl]propanimidamide is N/C(=N/O)C(CNc1cccc(C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[[3-(trifluoromethyl)anilino]methyl]propanimidamide?
The InChIKey is MMMKLJOQAWFQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F6N3O/c12-10(13,14)6-2-1-3-7(4-6)19-5-8(9(18)20-21)11(15,16)17/h1-4,8,19,21H,5H2,(H2,18,20).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[[3-(trifluoromethyl)anilino]methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[[3-(trifluoromethyl)anilino]methyl]propanimidamide has a molecular weight of 315.22 g/mol, XLogP of 3.04, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N'-hydroxy-2-[[3-(trifluoromethyl)anilino]methyl]propanimidamide is sourced from PubChem (CID 103369501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).