2-[(4-bromo-2,6-difluoroanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

C10H9BrF5N3O — CID 103369919

IUPAC2-[(4-bromo-2,6-difluoroanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESNC(=NO)C(CNc1c(F)cc(Br)cc1F)C(F)(F)F
InChIInChI=1S/C10H9BrF5N3O/c11-4-1-6(12)8(7(13)2-4)18-3-5(9(17)19-20)10(14,15)16/h1-2,5,18,20H,3H2,(H2,17,19)
InChIKeyORUDTDPULKEKIR-UHFFFAOYSA-N
MW362.10 g/mol
LogP3.06
Rot. Bonds4

About 2-[(4-bromo-2,6-difluoroanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

2-[(4-bromo-2,6-difluoroanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (PubChem CID 103369919) has the molecular formula C10H9BrF5N3O and a molecular weight of 362.10 g/mol. Its IUPAC name is 2-[(4-bromo-2,6-difluoroanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[(4-bromo-2,6-difluoroanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
PubChem CID103369919
Molecular FormulaC10H9BrF5N3O
Molecular Weight362.10 g/mol
Exact Mass360.98
IUPAC Name2-[(4-bromo-2,6-difluoroanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESNC(=NO)C(CNc1c(F)cc(Br)cc1F)C(F)(F)F
InChIInChI=1S/C10H9BrF5N3O/c11-4-1-6(12)8(7(13)2-4)18-3-5(9(17)19-20)10(14,15)16/h1-2,5,18,20H,3H2,(H2,17,19)
InChIKeyORUDTDPULKEKIR-UHFFFAOYSA-N
XLogP3.06
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.10
LogP ≤ 53.06
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-[(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-(4-bromo-2,6-difluoroanilino)-N'-hydroxyethanimidamide
CID 77071872
2-[(3,5-dimethoxyanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369521
2-[(4-bromo-2,6-difluoroanilino)methyl]-3,3,3-trifluoropropanenitrile
CID 103367352
3,3,3-trifluoro-N'-hydroxy-2-[(3-methylsulfanylanilino)methyl]propanimidamide
CID 103369484
3,3,3-trifluoro-N'-hydroxy-2-[[3-(trifluoromethyl)anilino]methyl]propanimidamide
CID 103369501
2-[[1-(4-bromophenyl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369828
3,3,3-trifluoro-N'-hydroxy-2-[(4-propan-2-ylanilino)methyl]propanimidamide
CID 103369528
3,3,3-trifluoro-N'-hydroxy-2-[(2-methylanilino)methyl]propanimidamide
CID 103369562
4-bromo-2,6-difluoro-N-(2-methylpropyl)aniline
CID 65468716

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2,6-difluoroanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The IUPAC name of 2-[(4-bromo-2,6-difluoroanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (CID 103369919) is 2-[(4-bromo-2,6-difluoroanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[(4-bromo-2,6-difluoroanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[(4-bromo-2,6-difluoroanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is NC(=NO)C(CNc1c(F)cc(Br)cc1F)C(F)(F)F.
What is the InChIKey of 2-[(4-bromo-2,6-difluoroanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is ORUDTDPULKEKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF5N3O/c11-4-1-6(12)8(7(13)2-4)18-3-5(9(17)19-20)10(14,15)16/h1-2,5,18,20H,3H2,(H2,17,19).
What are the key properties of 2-[(4-bromo-2,6-difluoroanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
2-[(4-bromo-2,6-difluoroanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide has a molecular weight of 362.10 g/mol, XLogP of 3.06, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2,6-difluoroanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is sourced from PubChem (CID 103369919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).