1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(3-methylthiophen-2-yl)methylamino]butan-2-ol

C14H18F3N3OS — CID 110929312

IUPAC1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(3-methylthiophen-2-yl)methylamino]butan-2-ol
SMILESCc1ccsc1CNCCC(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C14H18F3N3OS/c1-10-3-8-22-11(10)9-18-5-4-13(21,14(15,16)17)12-19-6-7-20(12)2/h3,6-8,18,21H,4-5,9H2,1-2H3
InChIKeyWFKGNPVGCMHJOT-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.72
Rot. Bonds6

About 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(3-methylthiophen-2-yl)methylamino]butan-2-ol

1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(3-methylthiophen-2-yl)methylamino]butan-2-ol (PubChem CID 110929312) has the molecular formula C14H18F3N3OS and a molecular weight of 333.38 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(3-methylthiophen-2-yl)methylamino]butan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(3-methylthiophen-2-yl)methylamino]butan-2-ol
PubChem CID110929312
Molecular FormulaC14H18F3N3OS
Molecular Weight333.38 g/mol
Exact Mass333.11
IUPAC Name1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(3-methylthiophen-2-yl)methylamino]butan-2-ol
SMILESCc1ccsc1CNCCC(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C14H18F3N3OS/c1-10-3-8-22-11(10)9-18-5-4-13(21,14(15,16)17)12-19-6-7-20(12)2/h3,6-8,18,21H,4-5,9H2,1-2H3
InChIKeyWFKGNPVGCMHJOT-UHFFFAOYSA-N
XLogP2.72
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(3-methylthiophen-2-yl)methylamino]butan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(3-methylthiophen-2-yl)methylamino]butan-2-ol (CID 110929312) is 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(3-methylthiophen-2-yl)methylamino]butan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(3-methylthiophen-2-yl)methylamino]butan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(3-methylthiophen-2-yl)methylamino]butan-2-ol is Cc1ccsc1CNCCC(O)(c1nccn1C)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(3-methylthiophen-2-yl)methylamino]butan-2-ol?
The InChIKey is WFKGNPVGCMHJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3OS/c1-10-3-8-22-11(10)9-18-5-4-13(21,14(15,16)17)12-19-6-7-20(12)2/h3,6-8,18,21H,4-5,9H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(3-methylthiophen-2-yl)methylamino]butan-2-ol?
1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(3-methylthiophen-2-yl)methylamino]butan-2-ol has a molecular weight of 333.38 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(3-methylthiophen-2-yl)methylamino]butan-2-ol is sourced from PubChem (CID 110929312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).