N-butyl-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide

C13H19F3N2O — CID 71969971

IUPACN-butyl-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide
SMILESCCCCN(CC(F)(F)F)C(=O)c1[nH]c(C)cc1C
InChIInChI=1S/C13H19F3N2O/c1-4-5-6-18(8-13(14,15)16)12(19)11-9(2)7-10(3)17-11/h7,17H,4-6,8H2,1-3H3
InChIKeyNVCAOIYHEHKAJS-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.44
Rot. Bonds5

About N-butyl-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide

N-butyl-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide (PubChem CID 71969971) has the molecular formula C13H19F3N2O and a molecular weight of 276.30 g/mol. Its IUPAC name is N-butyl-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-butyl-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide
PubChem CID71969971
Molecular FormulaC13H19F3N2O
Molecular Weight276.30 g/mol
Exact Mass276.14
IUPAC NameN-butyl-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide
SMILESCCCCN(CC(F)(F)F)C(=O)c1[nH]c(C)cc1C
InChIInChI=1S/C13H19F3N2O/c1-4-5-6-18(8-13(14,15)16)12(19)11-9(2)7-10(3)17-11/h7,17H,4-6,8H2,1-3H3
InChIKeyNVCAOIYHEHKAJS-UHFFFAOYSA-N
XLogP3.44
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-butyl-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of N-butyl-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide (CID 71969971) is N-butyl-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-butyl-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-butyl-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide is CCCCN(CC(F)(F)F)C(=O)c1[nH]c(C)cc1C.
What is the InChIKey of N-butyl-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide?
The InChIKey is NVCAOIYHEHKAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O/c1-4-5-6-18(8-13(14,15)16)12(19)11-9(2)7-10(3)17-11/h7,17H,4-6,8H2,1-3H3.
What are the key properties of N-butyl-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide?
N-butyl-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide has a molecular weight of 276.30 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 71969971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).