N,N-dibutyl-2-methyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide

C16H25F3N2O — CID 141429409

IUPACN,N-dibutyl-2-methyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1ccn(CC(F)(F)F)c1C
InChIInChI=1S/C16H25F3N2O/c1-4-6-9-20(10-7-5-2)15(22)14-8-11-21(13(14)3)12-16(17,18)19/h8,11H,4-7,9-10,12H2,1-3H3
InChIKeyVQSKTZVKVNISJF-UHFFFAOYSA-N
MW318.38 g/mol
LogP4.40
Rot. Bonds8

About N,N-dibutyl-2-methyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide

N,N-dibutyl-2-methyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide (PubChem CID 141429409) has the molecular formula C16H25F3N2O and a molecular weight of 318.38 g/mol. Its IUPAC name is N,N-dibutyl-2-methyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-2-methyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide
PubChem CID141429409
Molecular FormulaC16H25F3N2O
Molecular Weight318.38 g/mol
Exact Mass318.19
IUPAC NameN,N-dibutyl-2-methyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1ccn(CC(F)(F)F)c1C
InChIInChI=1S/C16H25F3N2O/c1-4-6-9-20(10-7-5-2)15(22)14-8-11-21(13(14)3)12-16(17,18)19/h8,11H,4-7,9-10,12H2,1-3H3
InChIKeyVQSKTZVKVNISJF-UHFFFAOYSA-N
XLogP4.40
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-2-methyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide?
The IUPAC name of N,N-dibutyl-2-methyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide (CID 141429409) is N,N-dibutyl-2-methyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-2-methyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-2-methyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide is CCCCN(CCCC)C(=O)c1ccn(CC(F)(F)F)c1C.
What is the InChIKey of N,N-dibutyl-2-methyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide?
The InChIKey is VQSKTZVKVNISJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N2O/c1-4-6-9-20(10-7-5-2)15(22)14-8-11-21(13(14)3)12-16(17,18)19/h8,11H,4-7,9-10,12H2,1-3H3.
What are the key properties of N,N-dibutyl-2-methyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide?
N,N-dibutyl-2-methyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide has a molecular weight of 318.38 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-2-methyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 141429409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).