2-[[4-(difluoromethoxy)anilino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

C11H12F5N3O2 — CID 103369607

IUPAC2-[[4-(difluoromethoxy)anilino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESN/C(=N/O)C(CNc1ccc(OC(F)F)cc1)C(F)(F)F
InChIInChI=1S/C11H12F5N3O2/c12-10(13)21-7-3-1-6(2-4-7)18-5-8(9(17)19-20)11(14,15)16/h1-4,8,10,18,20H,5H2,(H2,17,19)
InChIKeyJPYZETXWNDVFHU-UHFFFAOYSA-N
MW313.23 g/mol
LogP2.62
Rot. Bonds6

About 2-[[4-(difluoromethoxy)anilino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

2-[[4-(difluoromethoxy)anilino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (PubChem CID 103369607) has the molecular formula C11H12F5N3O2 and a molecular weight of 313.23 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)anilino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[[4-(difluoromethoxy)anilino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
PubChem CID103369607
Molecular FormulaC11H12F5N3O2
Molecular Weight313.23 g/mol
Exact Mass313.08
IUPAC Name2-[[4-(difluoromethoxy)anilino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESN/C(=N/O)C(CNc1ccc(OC(F)F)cc1)C(F)(F)F
InChIInChI=1S/C11H12F5N3O2/c12-10(13)21-7-3-1-6(2-4-7)18-5-8(9(17)19-20)11(14,15)16/h1-4,8,10,18,20H,5H2,(H2,17,19)
InChIKeyJPYZETXWNDVFHU-UHFFFAOYSA-N
XLogP2.62
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.23
LogP ≤ 52.62
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

3,3,3-trifluoro-N'-hydroxy-2-[(4-propan-2-yloxyanilino)methyl]propanimidamide
CID 103369598
3,3,3-trifluoro-N'-hydroxy-2-[(4-propan-2-ylanilino)methyl]propanimidamide
CID 103369528
2-[(3,5-dimethoxyanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369521
2-[(3,5-difluoroanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369584
2-[(4-chloro-3-methoxyanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 107622049
(2R)-1-[4-(difluoromethoxy)anilino]propan-2-ol
CID 106931834
3,3,3-trifluoro-2-[(4-propan-2-yloxyanilino)methyl]propanoic acid
CID 103236646
3,3,3-trifluoro-N'-hydroxy-2-[(2,4,6-trichloroanilino)methyl]propanimidamide
CID 103369603
3,3,3-trifluoro-N'-hydroxy-2-[(2-methylanilino)methyl]propanimidamide
CID 103369562
1-[4-(difluoromethoxy)anilino]-3-(dimethylamino)propan-2-ol
CID 60900056
N-carbamoyl-2-[4-(difluoromethoxy)anilino]acetamide
CID 43089723
(2S)-2-amino-N-[(2S)-1-[4-(difluoromethoxy)anilino]propan-2-yl]-4,4-dimethylpentanamide
CID 69195604

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethoxy)anilino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The IUPAC name of 2-[[4-(difluoromethoxy)anilino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (CID 103369607) is 2-[[4-(difluoromethoxy)anilino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[[4-(difluoromethoxy)anilino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[[4-(difluoromethoxy)anilino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is N/C(=N/O)C(CNc1ccc(OC(F)F)cc1)C(F)(F)F.
What is the InChIKey of 2-[[4-(difluoromethoxy)anilino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is JPYZETXWNDVFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F5N3O2/c12-10(13)21-7-3-1-6(2-4-7)18-5-8(9(17)19-20)11(14,15)16/h1-4,8,10,18,20H,5H2,(H2,17,19).
What are the key properties of 2-[[4-(difluoromethoxy)anilino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
2-[[4-(difluoromethoxy)anilino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide has a molecular weight of 313.23 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethoxy)anilino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is sourced from PubChem (CID 103369607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).