3,3,3-trifluoro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]propanimidamide

C10H14F3N3OS — CID 103370933

IUPAC3,3,3-trifluoro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]propanimidamide
SMILES[H]/N=C(\N)C(COCCc1scnc1C)C(F)(F)F
InChIInChI=1S/C10H14F3N3OS/c1-6-8(18-5-16-6)2-3-17-4-7(9(14)15)10(11,12)13/h5,7H,2-4H2,1H3,(H3,14,15)
InChIKeyKMXLPJHKDQSWQC-UHFFFAOYSA-N
MW281.30 g/mol
LogP2.13
Rot. Bonds6

About 3,3,3-trifluoro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]propanimidamide

3,3,3-trifluoro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]propanimidamide (PubChem CID 103370933) has the molecular formula C10H14F3N3OS and a molecular weight of 281.30 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]propanimidamide
PubChem CID103370933
Molecular FormulaC10H14F3N3OS
Molecular Weight281.30 g/mol
Exact Mass281.08
IUPAC Name3,3,3-trifluoro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]propanimidamide
SMILES[H]/N=C(\N)C(COCCc1scnc1C)C(F)(F)F
InChIInChI=1S/C10H14F3N3OS/c1-6-8(18-5-16-6)2-3-17-4-7(9(14)15)10(11,12)13/h5,7H,2-4H2,1H3,(H3,14,15)
InChIKeyKMXLPJHKDQSWQC-UHFFFAOYSA-N
XLogP2.13
TPSA71.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]propanimidamide (CID 103370933) is 3,3,3-trifluoro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]propanimidamide is [H]/N=C(\N)C(COCCc1scnc1C)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]propanimidamide?
The InChIKey is KMXLPJHKDQSWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3OS/c1-6-8(18-5-16-6)2-3-17-4-7(9(14)15)10(11,12)13/h5,7H,2-4H2,1H3,(H3,14,15).
What are the key properties of 3,3,3-trifluoro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]propanimidamide?
3,3,3-trifluoro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]propanimidamide has a molecular weight of 281.30 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]propanimidamide is sourced from PubChem (CID 103370933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).