3-chloro-2-[1-(thiophen-2-ylmethyl)pyrrol-1-ium-1-yl]-5-(trifluoromethyl)pyridine

C15H11ClF3N2S+ — CID 91246624

IUPAC3-chloro-2-[1-(thiophen-2-ylmethyl)pyrrol-1-ium-1-yl]-5-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1cnc([N+]2(Cc3cccs3)C=CC=C2)c(Cl)c1
InChIInChI=1S/C15H11ClF3N2S/c16-13-8-11(15(17,18)19)9-20-14(13)21(5-1-2-6-21)10-12-4-3-7-22-12/h1-9H,10H2/q+1
InChIKeyZZMKEGIWEVHJJW-UHFFFAOYSA-N
MW343.78 g/mol
LogP5.36
Rot. Bonds3

About 3-chloro-2-[1-(thiophen-2-ylmethyl)pyrrol-1-ium-1-yl]-5-(trifluoromethyl)pyridine

3-chloro-2-[1-(thiophen-2-ylmethyl)pyrrol-1-ium-1-yl]-5-(trifluoromethyl)pyridine (PubChem CID 91246624) has the molecular formula C15H11ClF3N2S+ and a molecular weight of 343.78 g/mol. Its IUPAC name is 3-chloro-2-[1-(thiophen-2-ylmethyl)pyrrol-1-ium-1-yl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-chloro-2-[1-(thiophen-2-ylmethyl)pyrrol-1-ium-1-yl]-5-(trifluoromethyl)pyridine
PubChem CID91246624
Molecular FormulaC15H11ClF3N2S+
Molecular Weight343.78 g/mol
Exact Mass343.03
IUPAC Name3-chloro-2-[1-(thiophen-2-ylmethyl)pyrrol-1-ium-1-yl]-5-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1cnc([N+]2(Cc3cccs3)C=CC=C2)c(Cl)c1
InChIInChI=1S/C15H11ClF3N2S/c16-13-8-11(15(17,18)19)9-20-14(13)21(5-1-2-6-21)10-12-4-3-7-22-12/h1-9H,10H2/q+1
InChIKeyZZMKEGIWEVHJJW-UHFFFAOYSA-N
XLogP5.36
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.78
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[1-(thiophen-2-ylmethyl)pyrrol-1-ium-1-yl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 3-chloro-2-[1-(thiophen-2-ylmethyl)pyrrol-1-ium-1-yl]-5-(trifluoromethyl)pyridine (CID 91246624) is 3-chloro-2-[1-(thiophen-2-ylmethyl)pyrrol-1-ium-1-yl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-chloro-2-[1-(thiophen-2-ylmethyl)pyrrol-1-ium-1-yl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 3-chloro-2-[1-(thiophen-2-ylmethyl)pyrrol-1-ium-1-yl]-5-(trifluoromethyl)pyridine is FC(F)(F)c1cnc([N+]2(Cc3cccs3)C=CC=C2)c(Cl)c1.
What is the InChIKey of 3-chloro-2-[1-(thiophen-2-ylmethyl)pyrrol-1-ium-1-yl]-5-(trifluoromethyl)pyridine?
The InChIKey is ZZMKEGIWEVHJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3N2S/c16-13-8-11(15(17,18)19)9-20-14(13)21(5-1-2-6-21)10-12-4-3-7-22-12/h1-9H,10H2/q+1.
What are the key properties of 3-chloro-2-[1-(thiophen-2-ylmethyl)pyrrol-1-ium-1-yl]-5-(trifluoromethyl)pyridine?
3-chloro-2-[1-(thiophen-2-ylmethyl)pyrrol-1-ium-1-yl]-5-(trifluoromethyl)pyridine has a molecular weight of 343.78 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[1-(thiophen-2-ylmethyl)pyrrol-1-ium-1-yl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 91246624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).