1-[3-isocyano-5-(trifluoromethyl)thiophen-2-yl]-2,5-dimethylpyrrole-3-carbaldehyde

C13H9F3N2OS — CID 168727693

IUPAC1-[3-isocyano-5-(trifluoromethyl)thiophen-2-yl]-2,5-dimethylpyrrole-3-carbaldehyde
SMILES[C-]#[N+]c1cc(C(F)(F)F)sc1-n1c(C)cc(C=O)c1C
InChIInChI=1S/C13H9F3N2OS/c1-7-4-9(6-19)8(2)18(7)12-10(17-3)5-11(20-12)13(14,15)16/h4-6H,1-2H3
InChIKeyAIPRACNNYYCPAC-UHFFFAOYSA-N
MW298.29 g/mol
LogP4.54
Rot. Bonds2

About 1-[3-isocyano-5-(trifluoromethyl)thiophen-2-yl]-2,5-dimethylpyrrole-3-carbaldehyde

1-[3-isocyano-5-(trifluoromethyl)thiophen-2-yl]-2,5-dimethylpyrrole-3-carbaldehyde (PubChem CID 168727693) has the molecular formula C13H9F3N2OS and a molecular weight of 298.29 g/mol. Its IUPAC name is 1-[3-isocyano-5-(trifluoromethyl)thiophen-2-yl]-2,5-dimethylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-[3-isocyano-5-(trifluoromethyl)thiophen-2-yl]-2,5-dimethylpyrrole-3-carbaldehyde
PubChem CID168727693
Molecular FormulaC13H9F3N2OS
Molecular Weight298.29 g/mol
Exact Mass298.04
IUPAC Name1-[3-isocyano-5-(trifluoromethyl)thiophen-2-yl]-2,5-dimethylpyrrole-3-carbaldehyde
SMILES[C-]#[N+]c1cc(C(F)(F)F)sc1-n1c(C)cc(C=O)c1C
InChIInChI=1S/C13H9F3N2OS/c1-7-4-9(6-19)8(2)18(7)12-10(17-3)5-11(20-12)13(14,15)16/h4-6H,1-2H3
InChIKeyAIPRACNNYYCPAC-UHFFFAOYSA-N
XLogP4.54
TPSA26.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-isocyano-5-(trifluoromethyl)thiophen-2-yl]-2,5-dimethylpyrrole-3-carbaldehyde?
The IUPAC name of 1-[3-isocyano-5-(trifluoromethyl)thiophen-2-yl]-2,5-dimethylpyrrole-3-carbaldehyde (CID 168727693) is 1-[3-isocyano-5-(trifluoromethyl)thiophen-2-yl]-2,5-dimethylpyrrole-3-carbaldehyde.
What is the SMILES notation for 1-[3-isocyano-5-(trifluoromethyl)thiophen-2-yl]-2,5-dimethylpyrrole-3-carbaldehyde?
The canonical SMILES for 1-[3-isocyano-5-(trifluoromethyl)thiophen-2-yl]-2,5-dimethylpyrrole-3-carbaldehyde is [C-]#[N+]c1cc(C(F)(F)F)sc1-n1c(C)cc(C=O)c1C.
What is the InChIKey of 1-[3-isocyano-5-(trifluoromethyl)thiophen-2-yl]-2,5-dimethylpyrrole-3-carbaldehyde?
The InChIKey is AIPRACNNYYCPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2OS/c1-7-4-9(6-19)8(2)18(7)12-10(17-3)5-11(20-12)13(14,15)16/h4-6H,1-2H3.
What are the key properties of 1-[3-isocyano-5-(trifluoromethyl)thiophen-2-yl]-2,5-dimethylpyrrole-3-carbaldehyde?
1-[3-isocyano-5-(trifluoromethyl)thiophen-2-yl]-2,5-dimethylpyrrole-3-carbaldehyde has a molecular weight of 298.29 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-isocyano-5-(trifluoromethyl)thiophen-2-yl]-2,5-dimethylpyrrole-3-carbaldehyde is sourced from PubChem (CID 168727693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).