N-(trifluoromethyl)-1H-pyrrole-3-carboxamide

C6H5F3N2O — CID 68517955

IUPACN-(trifluoromethyl)-1H-pyrrole-3-carboxamide
SMILESO=C(NC(F)(F)F)c1cc[nH]c1
InChIInChI=1S/C6H5F3N2O/c7-6(8,9)11-5(12)4-1-2-10-3-4/h1-3,10H,(H,11,12)
InChIKeyTXJRFKOKLOHZKE-UHFFFAOYSA-N
MW178.11 g/mol
LogP1.26
Rot. Bonds1

About N-(trifluoromethyl)-1H-pyrrole-3-carboxamide

N-(trifluoromethyl)-1H-pyrrole-3-carboxamide (PubChem CID 68517955) has the molecular formula C6H5F3N2O and a molecular weight of 178.11 g/mol. Its IUPAC name is N-(trifluoromethyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(trifluoromethyl)-1H-pyrrole-3-carboxamide
PubChem CID68517955
Molecular FormulaC6H5F3N2O
Molecular Weight178.11 g/mol
Exact Mass178.04
IUPAC NameN-(trifluoromethyl)-1H-pyrrole-3-carboxamide
SMILESO=C(NC(F)(F)F)c1cc[nH]c1
InChIInChI=1S/C6H5F3N2O/c7-6(8,9)11-5(12)4-1-2-10-3-4/h1-3,10H,(H,11,12)
InChIKeyTXJRFKOKLOHZKE-UHFFFAOYSA-N
XLogP1.26
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.11
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(trifluoromethyl)-1H-pyrrole-3-carboxamide?
The IUPAC name of N-(trifluoromethyl)-1H-pyrrole-3-carboxamide (CID 68517955) is N-(trifluoromethyl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-(trifluoromethyl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-(trifluoromethyl)-1H-pyrrole-3-carboxamide is O=C(NC(F)(F)F)c1cc[nH]c1.
What is the InChIKey of N-(trifluoromethyl)-1H-pyrrole-3-carboxamide?
The InChIKey is TXJRFKOKLOHZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O/c7-6(8,9)11-5(12)4-1-2-10-3-4/h1-3,10H,(H,11,12).
What are the key properties of N-(trifluoromethyl)-1H-pyrrole-3-carboxamide?
N-(trifluoromethyl)-1H-pyrrole-3-carboxamide has a molecular weight of 178.11 g/mol, XLogP of 1.26, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(trifluoromethyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 68517955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).