3,3,3-trifluoro-N'-hydroxy-2-[[(5-methylthiophen-2-yl)methylamino]methyl]propanimidamide

C10H14F3N3OS — CID 103369672

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[[(5-methylthiophen-2-yl)methylamino]methyl]propanimidamide
SMILESCc1ccc(CNCC(/C(N)=N/O)C(F)(F)F)s1
InChIInChI=1S/C10H14F3N3OS/c1-6-2-3-7(18-6)4-15-5-8(9(14)16-17)10(11,12)13/h2-3,8,15,17H,4-5H2,1H3,(H2,14,16)
InChIKeyHEYFZKPKCXPVTN-UHFFFAOYSA-N
MW281.30 g/mol
LogP2.07
Rot. Bonds5

About 3,3,3-trifluoro-N'-hydroxy-2-[[(5-methylthiophen-2-yl)methylamino]methyl]propanimidamide

3,3,3-trifluoro-N'-hydroxy-2-[[(5-methylthiophen-2-yl)methylamino]methyl]propanimidamide (PubChem CID 103369672) has the molecular formula C10H14F3N3OS and a molecular weight of 281.30 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[[(5-methylthiophen-2-yl)methylamino]methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[[(5-methylthiophen-2-yl)methylamino]methyl]propanimidamide
PubChem CID103369672
Molecular FormulaC10H14F3N3OS
Molecular Weight281.30 g/mol
Exact Mass281.08
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[[(5-methylthiophen-2-yl)methylamino]methyl]propanimidamide
SMILESCc1ccc(CNCC(/C(N)=N/O)C(F)(F)F)s1
InChIInChI=1S/C10H14F3N3OS/c1-6-2-3-7(18-6)4-15-5-8(9(14)16-17)10(11,12)13/h2-3,8,15,17H,4-5H2,1H3,(H2,14,16)
InChIKeyHEYFZKPKCXPVTN-UHFFFAOYSA-N
XLogP2.07
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[(5-methylthiophen-2-yl)methylamino]methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[(5-methylthiophen-2-yl)methylamino]methyl]propanimidamide (CID 103369672) is 3,3,3-trifluoro-N'-hydroxy-2-[[(5-methylthiophen-2-yl)methylamino]methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[[(5-methylthiophen-2-yl)methylamino]methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[[(5-methylthiophen-2-yl)methylamino]methyl]propanimidamide is Cc1ccc(CNCC(/C(N)=N/O)C(F)(F)F)s1.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[[(5-methylthiophen-2-yl)methylamino]methyl]propanimidamide?
The InChIKey is HEYFZKPKCXPVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3OS/c1-6-2-3-7(18-6)4-15-5-8(9(14)16-17)10(11,12)13/h2-3,8,15,17H,4-5H2,1H3,(H2,14,16).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[[(5-methylthiophen-2-yl)methylamino]methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[[(5-methylthiophen-2-yl)methylamino]methyl]propanimidamide has a molecular weight of 281.30 g/mol, XLogP of 2.07, 5 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-[[(5-methylthiophen-2-yl)methylamino]methyl]propanimidamide is sourced from PubChem (CID 103369672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).