N-(cyanomethyl)-5-(trifluoromethyl)-1H-pyrrole-2-carboxamide

C8H6F3N3O — CID 126793663

IUPACN-(cyanomethyl)-5-(trifluoromethyl)-1H-pyrrole-2-carboxamide
SMILESN#CCNC(=O)c1ccc(C(F)(F)F)[nH]1
InChIInChI=1S/C8H6F3N3O/c9-8(10,11)6-2-1-5(14-6)7(15)13-4-3-12/h1-2,14H,4H2,(H,13,15)
InChIKeyFISWNHWVISRBOW-UHFFFAOYSA-N
MW217.15 g/mol
LogP1.29
Rot. Bonds2

About N-(cyanomethyl)-5-(trifluoromethyl)-1H-pyrrole-2-carboxamide

N-(cyanomethyl)-5-(trifluoromethyl)-1H-pyrrole-2-carboxamide (PubChem CID 126793663) has the molecular formula C8H6F3N3O and a molecular weight of 217.15 g/mol. Its IUPAC name is N-(cyanomethyl)-5-(trifluoromethyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-5-(trifluoromethyl)-1H-pyrrole-2-carboxamide
PubChem CID126793663
Molecular FormulaC8H6F3N3O
Molecular Weight217.15 g/mol
Exact Mass217.05
IUPAC NameN-(cyanomethyl)-5-(trifluoromethyl)-1H-pyrrole-2-carboxamide
SMILESN#CCNC(=O)c1ccc(C(F)(F)F)[nH]1
InChIInChI=1S/C8H6F3N3O/c9-8(10,11)6-2-1-5(14-6)7(15)13-4-3-12/h1-2,14H,4H2,(H,13,15)
InChIKeyFISWNHWVISRBOW-UHFFFAOYSA-N
XLogP1.29
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.15
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-5-(trifluoromethyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(cyanomethyl)-5-(trifluoromethyl)-1H-pyrrole-2-carboxamide (CID 126793663) is N-(cyanomethyl)-5-(trifluoromethyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-5-(trifluoromethyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(cyanomethyl)-5-(trifluoromethyl)-1H-pyrrole-2-carboxamide is N#CCNC(=O)c1ccc(C(F)(F)F)[nH]1.
What is the InChIKey of N-(cyanomethyl)-5-(trifluoromethyl)-1H-pyrrole-2-carboxamide?
The InChIKey is FISWNHWVISRBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3N3O/c9-8(10,11)6-2-1-5(14-6)7(15)13-4-3-12/h1-2,14H,4H2,(H,13,15).
What are the key properties of N-(cyanomethyl)-5-(trifluoromethyl)-1H-pyrrole-2-carboxamide?
N-(cyanomethyl)-5-(trifluoromethyl)-1H-pyrrole-2-carboxamide has a molecular weight of 217.15 g/mol, XLogP of 1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-5-(trifluoromethyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 126793663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).