4-bromo-1-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrole-2-carboxamide

C11H14BrF3N2OS — CID 103706867

IUPAC4-bromo-1-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrole-2-carboxamide
SMILESCC(C)n1cc(Br)cc1C(=O)NCCSC(F)(F)F
InChIInChI=1S/C11H14BrF3N2OS/c1-7(2)17-6-8(12)5-9(17)10(18)16-3-4-19-11(13,14)15/h5-7H,3-4H2,1-2H3,(H,16,18)
InChIKeyNMXMTVXINSDYIZ-UHFFFAOYSA-N
MW359.21 g/mol
LogP3.81
Rot. Bonds5

About 4-bromo-1-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrole-2-carboxamide

4-bromo-1-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrole-2-carboxamide (PubChem CID 103706867) has the molecular formula C11H14BrF3N2OS and a molecular weight of 359.21 g/mol. Its IUPAC name is 4-bromo-1-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-1-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrole-2-carboxamide
PubChem CID103706867
Molecular FormulaC11H14BrF3N2OS
Molecular Weight359.21 g/mol
Exact Mass358.00
IUPAC Name4-bromo-1-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrole-2-carboxamide
SMILESCC(C)n1cc(Br)cc1C(=O)NCCSC(F)(F)F
InChIInChI=1S/C11H14BrF3N2OS/c1-7(2)17-6-8(12)5-9(17)10(18)16-3-4-19-11(13,14)15/h5-7H,3-4H2,1-2H3,(H,16,18)
InChIKeyNMXMTVXINSDYIZ-UHFFFAOYSA-N
XLogP3.81
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[2-(2-methylpropanoylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 61248454
N-(3-amino-2,2-difluoropropyl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide
CID 114383747
N-(3-aminobutyl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide
CID 63253541
4-bromo-N-(4-methylpentyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 54913924
4-bromo-1-propan-2-yl-N-(3-sulfamoylpropyl)pyrrole-2-carboxamide
CID 61132628
4-bromo-N-[3-(ethylamino)propyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 43640199
4-bromo-N-[2-(2-hydroxypropylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 104593748
2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]ethyl carbamate
CID 83203517
4-bromo-N-but-2-ynyl-1-propan-2-ylpyrrole-2-carboxamide
CID 115866879
4-bromo-1-propan-2-yl-N-(3-propoxypropyl)pyrrole-2-carboxamide
CID 82943572
4-bromo-N-(2-butoxyethyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 61175688
4-bromo-N-[2-(3-fluorophenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 43641734

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-1-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrole-2-carboxamide (CID 103706867) is 4-bromo-1-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-1-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-1-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrole-2-carboxamide is CC(C)n1cc(Br)cc1C(=O)NCCSC(F)(F)F.
What is the InChIKey of 4-bromo-1-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrole-2-carboxamide?
The InChIKey is NMXMTVXINSDYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF3N2OS/c1-7(2)17-6-8(12)5-9(17)10(18)16-3-4-19-11(13,14)15/h5-7H,3-4H2,1-2H3,(H,16,18).
What are the key properties of 4-bromo-1-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrole-2-carboxamide?
4-bromo-1-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrole-2-carboxamide has a molecular weight of 359.21 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrole-2-carboxamide is sourced from PubChem (CID 103706867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).