5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]thiophene-3-carbonitrile

C9H9F3N2OS — CID 115673621

IUPAC5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNCC(O)C(F)(F)F)c1
InChIInChI=1S/C9H9F3N2OS/c10-9(11,12)8(15)4-14-3-7-1-6(2-13)5-16-7/h1,5,8,14-15H,3-4H2
InChIKeyRICTWUGGGWZIPV-UHFFFAOYSA-N
MW250.24 g/mol
LogP1.63
Rot. Bonds4

About 5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]thiophene-3-carbonitrile

5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]thiophene-3-carbonitrile (PubChem CID 115673621) has the molecular formula C9H9F3N2OS and a molecular weight of 250.24 g/mol. Its IUPAC name is 5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]thiophene-3-carbonitrile
PubChem CID115673621
Molecular FormulaC9H9F3N2OS
Molecular Weight250.24 g/mol
Exact Mass250.04
IUPAC Name5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNCC(O)C(F)(F)F)c1
InChIInChI=1S/C9H9F3N2OS/c10-9(11,12)8(15)4-14-3-7-1-6(2-13)5-16-7/h1,5,8,14-15H,3-4H2
InChIKeyRICTWUGGGWZIPV-UHFFFAOYSA-N
XLogP1.63
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]thiophene-3-carbonitrile (CID 115673621) is 5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]thiophene-3-carbonitrile is N#Cc1csc(CNCC(O)C(F)(F)F)c1.
What is the InChIKey of 5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]thiophene-3-carbonitrile?
The InChIKey is RICTWUGGGWZIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2OS/c10-9(11,12)8(15)4-14-3-7-1-6(2-13)5-16-7/h1,5,8,14-15H,3-4H2.
What are the key properties of 5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]thiophene-3-carbonitrile?
5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]thiophene-3-carbonitrile has a molecular weight of 250.24 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 115673621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).