3,3,3-trifluoro-N'-hydroxy-2-[(4-propan-2-yloxyanilino)methyl]propanimidamide

C13H18F3N3O2 — CID 103369598

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[(4-propan-2-yloxyanilino)methyl]propanimidamide
SMILESCC(C)Oc1ccc(NCC(/C(N)=N/O)C(F)(F)F)cc1
InChIInChI=1S/C13H18F3N3O2/c1-8(2)21-10-5-3-9(4-6-10)18-7-11(12(17)19-20)13(14,15)16/h3-6,8,11,18,20H,7H2,1-2H3,(H2,17,19)
InChIKeyHLKXHZKXKMVIEL-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.81
Rot. Bonds6

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

3,3,3-trifluoro-N'-hydroxy-2-[(4-propan-2-yloxyanilino)methyl]propanimidamide (PubChem CID 103369598) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[(4-propan-2-yloxyanilino)methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[(4-propan-2-yloxyanilino)methyl]propanimidamide
PubChem CID103369598
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[(4-propan-2-yloxyanilino)methyl]propanimidamide
SMILESCC(C)Oc1ccc(NCC(/C(N)=N/O)C(F)(F)F)cc1
InChIInChI=1S/C13H18F3N3O2/c1-8(2)21-10-5-3-9(4-6-10)18-7-11(12(17)19-20)13(14,15)16/h3-6,8,11,18,20H,7H2,1-2H3,(H2,17,19)
InChIKeyHLKXHZKXKMVIEL-UHFFFAOYSA-N
XLogP2.81
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.81
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'}

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Related Compounds

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-2-[(4-propan-2-yloxyanilino)methyl]propanoic acid
CID 103236646
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-[(3,5-difluoroanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369584
3,3,3-trifluoro-N'-hydroxy-2-[[3-(trifluoromethyl)anilino]methyl]propanimidamide
CID 103369501
3,3,3-trifluoro-N'-hydroxy-2-[(2-methylanilino)methyl]propanimidamide
CID 103369562
1-(4-propan-2-yloxyanilino)propan-2-ol
CID 60884115
2-tert-butyl-1-(4-propan-2-yloxyphenyl)guanidine
CID 55068406
3-amino-3-hydroxyimino-2-methyl-N-(4-propan-2-yloxyphenyl)propanamide
CID 76925190
3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-phenylethyl]amino]methyl]propanimidamide
CID 103369723

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[(4-propan-2-yloxyanilino)methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[(4-propan-2-yloxyanilino)methyl]propanimidamide (CID 103369598) is 3,3,3-trifluoro-N'-hydroxy-2-[(4-propan-2-yloxyanilino)methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[(4-propan-2-yloxyanilino)methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[(4-propan-2-yloxyanilino)methyl]propanimidamide is CC(C)Oc1ccc(NCC(/C(N)=N/O)C(F)(F)F)cc1.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[(4-propan-2-yloxyanilino)methyl]propanimidamide?
The InChIKey is HLKXHZKXKMVIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-8(2)21-10-5-3-9(4-6-10)18-7-11(12(17)19-20)13(14,15)16/h3-6,8,11,18,20H,7H2,1-2H3,(H2,17,19).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[(4-propan-2-yloxyanilino)methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[(4-propan-2-yloxyanilino)methyl]propanimidamide has a molecular weight of 305.30 g/mol, XLogP of 2.81, 6 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-propan-2-yloxyanilino)methyl]propanimidamide is sourced from PubChem (CID 103369598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).