2-[(3-bromophenyl)sulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

C10H10BrF3N2OS — CID 103371341

IUPAC2-[(3-bromophenyl)sulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESN/C(=N/O)C(CSc1cccc(Br)c1)C(F)(F)F
InChIInChI=1S/C10H10BrF3N2OS/c11-6-2-1-3-7(4-6)18-5-8(9(15)16-17)10(12,13)14/h1-4,8,17H,5H2,(H2,15,16)
InChIKeyCJVMSRCRBOGJFR-UHFFFAOYSA-N
MW343.17 g/mol
LogP3.47
Rot. Bonds4

About 2-[(3-bromophenyl)sulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

2-[(3-bromophenyl)sulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (PubChem CID 103371341) has the molecular formula C10H10BrF3N2OS and a molecular weight of 343.17 g/mol. Its IUPAC name is 2-[(3-bromophenyl)sulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)sulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
PubChem CID103371341
Molecular FormulaC10H10BrF3N2OS
Molecular Weight343.17 g/mol
Exact Mass341.96
IUPAC Name2-[(3-bromophenyl)sulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESN/C(=N/O)C(CSc1cccc(Br)c1)C(F)(F)F
InChIInChI=1S/C10H10BrF3N2OS/c11-6-2-1-3-7(4-6)18-5-8(9(15)16-17)10(12,13)14/h1-4,8,17H,5H2,(H2,15,16)
InChIKeyCJVMSRCRBOGJFR-UHFFFAOYSA-N
XLogP3.47
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.17
LogP ≤ 53.47
H-Bond Donors ≤ 52
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

2-[(3-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
CID 80996615
2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103371357
2-[(2,4-difluorophenyl)sulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103371317
2-[[(3-bromophenyl)methyl-methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369295
3,3,3-trifluoro-N'-hydroxy-2-(quinazolin-4-ylsulfanylmethyl)propanimidamide
CID 103371328
[1-(3-bromophenyl)sulfanyl-6,6,6-trifluorohexan-2-yl]hydrazine
CID 105238354
3,3,3-trifluoro-N'-hydroxy-2-[(3-methylsulfanylanilino)methyl]propanimidamide
CID 103369484
2-(3-bromophenyl)sulfanyl-1-(2,6-difluorophenyl)ethanamine
CID 66161377
1-(3-bromophenyl)sulfanylpent-4-en-2-ol
CID 66159404
1-(3-bromophenyl)sulfanyl-4-methylpentan-2-ol
CID 66159590
1-bromo-3-[2-(bromomethyl)butylsulfanyl]benzene
CID 64999963
3,3,3-trifluoro-N'-hydroxy-2-(1,3-thiazol-2-ylsulfanylmethyl)propanimidamide
CID 103371330

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)sulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The IUPAC name of 2-[(3-bromophenyl)sulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (CID 103371341) is 2-[(3-bromophenyl)sulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[(3-bromophenyl)sulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[(3-bromophenyl)sulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is N/C(=N/O)C(CSc1cccc(Br)c1)C(F)(F)F.
What is the InChIKey of 2-[(3-bromophenyl)sulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is CJVMSRCRBOGJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF3N2OS/c11-6-2-1-3-7(4-6)18-5-8(9(15)16-17)10(12,13)14/h1-4,8,17H,5H2,(H2,15,16).
What are the key properties of 2-[(3-bromophenyl)sulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
2-[(3-bromophenyl)sulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide has a molecular weight of 343.17 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)sulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is sourced from PubChem (CID 103371341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).