2-[thiophen-3-ylmethyl(4,4,4-trifluorobutyl)amino]butan-1-ol

C13H20F3NOS — CID 50978911

IUPAC2-[thiophen-3-ylmethyl(4,4,4-trifluorobutyl)amino]butan-1-ol
SMILESCCC(CO)N(CCCC(F)(F)F)Cc1ccsc1
InChIInChI=1S/C13H20F3NOS/c1-2-12(9-18)17(6-3-5-13(14,15)16)8-11-4-7-19-10-11/h4,7,10,12,18H,2-3,5-6,8-9H2,1H3
InChIKeyQFTAONOKQYVESX-UHFFFAOYSA-N
MW295.37 g/mol
LogP3.66
Rot. Bonds8

About 2-[thiophen-3-ylmethyl(4,4,4-trifluorobutyl)amino]butan-1-ol

2-[thiophen-3-ylmethyl(4,4,4-trifluorobutyl)amino]butan-1-ol (PubChem CID 50978911) has the molecular formula C13H20F3NOS and a molecular weight of 295.37 g/mol. Its IUPAC name is 2-[thiophen-3-ylmethyl(4,4,4-trifluorobutyl)amino]butan-1-ol.

Molecular Properties

Compound Name2-[thiophen-3-ylmethyl(4,4,4-trifluorobutyl)amino]butan-1-ol
PubChem CID50978911
Molecular FormulaC13H20F3NOS
Molecular Weight295.37 g/mol
Exact Mass295.12
IUPAC Name2-[thiophen-3-ylmethyl(4,4,4-trifluorobutyl)amino]butan-1-ol
SMILESCCC(CO)N(CCCC(F)(F)F)Cc1ccsc1
InChIInChI=1S/C13H20F3NOS/c1-2-12(9-18)17(6-3-5-13(14,15)16)8-11-4-7-19-10-11/h4,7,10,12,18H,2-3,5-6,8-9H2,1H3
InChIKeyQFTAONOKQYVESX-UHFFFAOYSA-N
XLogP3.66
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[thiophen-3-ylmethyl(4,4,4-trifluorobutyl)amino]butan-1-ol?
The IUPAC name of 2-[thiophen-3-ylmethyl(4,4,4-trifluorobutyl)amino]butan-1-ol (CID 50978911) is 2-[thiophen-3-ylmethyl(4,4,4-trifluorobutyl)amino]butan-1-ol.
What is the SMILES notation for 2-[thiophen-3-ylmethyl(4,4,4-trifluorobutyl)amino]butan-1-ol?
The canonical SMILES for 2-[thiophen-3-ylmethyl(4,4,4-trifluorobutyl)amino]butan-1-ol is CCC(CO)N(CCCC(F)(F)F)Cc1ccsc1.
What is the InChIKey of 2-[thiophen-3-ylmethyl(4,4,4-trifluorobutyl)amino]butan-1-ol?
The InChIKey is QFTAONOKQYVESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NOS/c1-2-12(9-18)17(6-3-5-13(14,15)16)8-11-4-7-19-10-11/h4,7,10,12,18H,2-3,5-6,8-9H2,1H3.
What are the key properties of 2-[thiophen-3-ylmethyl(4,4,4-trifluorobutyl)amino]butan-1-ol?
2-[thiophen-3-ylmethyl(4,4,4-trifluorobutyl)amino]butan-1-ol has a molecular weight of 295.37 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[thiophen-3-ylmethyl(4,4,4-trifluorobutyl)amino]butan-1-ol is sourced from PubChem (CID 50978911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).