5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carbonitrile;2,2,2-trifluoroacetic acid

C12H11F3N2O2S — CID 175187387

IUPAC5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(C2=CCNCC2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H10N2S.C2HF3O2/c11-7-9-1-2-10(13-9)8-3-5-12-6-4-8;3-2(4,5)1(6)7/h1-3,12H,4-6H2;(H,6,7)
InChIKeyPDDUFIRGLLBUAN-UHFFFAOYSA-N
MW304.29 g/mol
LogP2.63
Rot. Bonds1

About 5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carbonitrile;2,2,2-trifluoroacetic acid

5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 175187387) has the molecular formula C12H11F3N2O2S and a molecular weight of 304.29 g/mol. Its IUPAC name is 5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID175187387
Molecular FormulaC12H11F3N2O2S
Molecular Weight304.29 g/mol
Exact Mass304.05
IUPAC Name5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(C2=CCNCC2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H10N2S.C2HF3O2/c11-7-9-1-2-10(13-9)8-3-5-12-6-4-8;3-2(4,5)1(6)7/h1-3,12H,4-6H2;(H,6,7)
InChIKeyPDDUFIRGLLBUAN-UHFFFAOYSA-N
XLogP2.63
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,2,3,6-Tetrahydro-4-pyridinyl)-3-thiophenecarbonitrile trifluoracetate
CID 68876319
3-(1,2,3,6-Tetrahydropyridin-4-yl)thiophene-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 176077811
5-(Pyrrolidin-3-yl)thiophene-2-carbonitrile, trifluoroacetic acid
CID 177801026
5-(1,2,3,6-Tetrahydropyridin-4-yl)thiophene-2-carbonitrile
CID 175187388

Frequently Asked Questions

What is the IUPAC name of 5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carbonitrile;2,2,2-trifluoroacetic acid (CID 175187387) is 5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carbonitrile;2,2,2-trifluoroacetic acid is N#Cc1ccc(C2=CCNCC2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is PDDUFIRGLLBUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2S.C2HF3O2/c11-7-9-1-2-10(13-9)8-3-5-12-6-4-8;3-2(4,5)1(6)7/h1-3,12H,4-6H2;(H,6,7).
What are the key properties of 5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carbonitrile;2,2,2-trifluoroacetic acid?
5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 304.29 g/mol, XLogP of 2.63, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175187387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).