4,4-difluoro-4-phenyl-1-(thiophen-2-ylmethylamino)butan-2-ol

C15H17F2NOS — CID 123873360

IUPAC4,4-difluoro-4-phenyl-1-(thiophen-2-ylmethylamino)butan-2-ol
SMILESOC(CNCc1cccs1)CC(F)(F)c1ccccc1
InChIInChI=1S/C15H17F2NOS/c16-15(17,12-5-2-1-3-6-12)9-13(19)10-18-11-14-7-4-8-20-14/h1-8,13,18-19H,9-11H2
InChIKeyPXMGQFKWNHSPGH-UHFFFAOYSA-N
MW297.37 g/mol
LogP3.38
Rot. Bonds7

About 4,4-difluoro-4-phenyl-1-(thiophen-2-ylmethylamino)butan-2-ol

4,4-difluoro-4-phenyl-1-(thiophen-2-ylmethylamino)butan-2-ol (PubChem CID 123873360) has the molecular formula C15H17F2NOS and a molecular weight of 297.37 g/mol. Its IUPAC name is 4,4-difluoro-4-phenyl-1-(thiophen-2-ylmethylamino)butan-2-ol.

Molecular Properties

Compound Name4,4-difluoro-4-phenyl-1-(thiophen-2-ylmethylamino)butan-2-ol
PubChem CID123873360
Molecular FormulaC15H17F2NOS
Molecular Weight297.37 g/mol
Exact Mass297.10
IUPAC Name4,4-difluoro-4-phenyl-1-(thiophen-2-ylmethylamino)butan-2-ol
SMILESOC(CNCc1cccs1)CC(F)(F)c1ccccc1
InChIInChI=1S/C15H17F2NOS/c16-15(17,12-5-2-1-3-6-12)9-13(19)10-18-11-14-7-4-8-20-14/h1-8,13,18-19H,9-11H2
InChIKeyPXMGQFKWNHSPGH-UHFFFAOYSA-N
XLogP3.38
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.37
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-4-phenyl-1-(thiophen-2-ylmethylamino)butan-2-ol?
The IUPAC name of 4,4-difluoro-4-phenyl-1-(thiophen-2-ylmethylamino)butan-2-ol (CID 123873360) is 4,4-difluoro-4-phenyl-1-(thiophen-2-ylmethylamino)butan-2-ol.
What is the SMILES notation for 4,4-difluoro-4-phenyl-1-(thiophen-2-ylmethylamino)butan-2-ol?
The canonical SMILES for 4,4-difluoro-4-phenyl-1-(thiophen-2-ylmethylamino)butan-2-ol is OC(CNCc1cccs1)CC(F)(F)c1ccccc1.
What is the InChIKey of 4,4-difluoro-4-phenyl-1-(thiophen-2-ylmethylamino)butan-2-ol?
The InChIKey is PXMGQFKWNHSPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NOS/c16-15(17,12-5-2-1-3-6-12)9-13(19)10-18-11-14-7-4-8-20-14/h1-8,13,18-19H,9-11H2.
What are the key properties of 4,4-difluoro-4-phenyl-1-(thiophen-2-ylmethylamino)butan-2-ol?
4,4-difluoro-4-phenyl-1-(thiophen-2-ylmethylamino)butan-2-ol has a molecular weight of 297.37 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-4-phenyl-1-(thiophen-2-ylmethylamino)butan-2-ol is sourced from PubChem (CID 123873360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).