5-bromo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-3-carboxamide

C12H14BrF3N2OS — CID 60954407

IUPAC5-bromo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-3-carboxamide
SMILESO=C(NCC1CCN(CC(F)(F)F)C1)c1csc(Br)c1
InChIInChI=1S/C12H14BrF3N2OS/c13-10-3-9(6-20-10)11(19)17-4-8-1-2-18(5-8)7-12(14,15)16/h3,6,8H,1-2,4-5,7H2,(H,17,19)
InChIKeyYVXCZWNGEWMRPW-UHFFFAOYSA-N
MW371.22 g/mol
LogP3.12
Rot. Bonds4

About 5-bromo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-3-carboxamide

5-bromo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-3-carboxamide (PubChem CID 60954407) has the molecular formula C12H14BrF3N2OS and a molecular weight of 371.22 g/mol. Its IUPAC name is 5-bromo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-3-carboxamide
PubChem CID60954407
Molecular FormulaC12H14BrF3N2OS
Molecular Weight371.22 g/mol
Exact Mass370.00
IUPAC Name5-bromo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-3-carboxamide
SMILESO=C(NCC1CCN(CC(F)(F)F)C1)c1csc(Br)c1
InChIInChI=1S/C12H14BrF3N2OS/c13-10-3-9(6-20-10)11(19)17-4-8-1-2-18(5-8)7-12(14,15)16/h3,6,8H,1-2,4-5,7H2,(H,17,19)
InChIKeyYVXCZWNGEWMRPW-UHFFFAOYSA-N
XLogP3.12
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.22
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-3-carboxamide?
The IUPAC name of 5-bromo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-3-carboxamide (CID 60954407) is 5-bromo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-3-carboxamide?
The canonical SMILES for 5-bromo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-3-carboxamide is O=C(NCC1CCN(CC(F)(F)F)C1)c1csc(Br)c1.
What is the InChIKey of 5-bromo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-3-carboxamide?
The InChIKey is YVXCZWNGEWMRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3N2OS/c13-10-3-9(6-20-10)11(19)17-4-8-1-2-18(5-8)7-12(14,15)16/h3,6,8H,1-2,4-5,7H2,(H,17,19).
What are the key properties of 5-bromo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-3-carboxamide?
5-bromo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-3-carboxamide has a molecular weight of 371.22 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-3-carboxamide is sourced from PubChem (CID 60954407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).