4-bromo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrrole-2-carboxamide

C13H10BrF3N2O2 — CID 37039903

IUPAC4-bromo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)c1cc(Br)c[nH]1
InChIInChI=1S/C13H10BrF3N2O2/c14-9-5-11(18-7-9)12(20)19-6-8-1-3-10(4-2-8)21-13(15,16)17/h1-5,7,18H,6H2,(H,19,20)
InChIKeyJPOJFVJIONYTPI-UHFFFAOYSA-N
MW363.13 g/mol
LogP3.61
Rot. Bonds4

About 4-bromo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrrole-2-carboxamide

4-bromo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrrole-2-carboxamide (PubChem CID 37039903) has the molecular formula C13H10BrF3N2O2 and a molecular weight of 363.13 g/mol. Its IUPAC name is 4-bromo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrrole-2-carboxamide
PubChem CID37039903
Molecular FormulaC13H10BrF3N2O2
Molecular Weight363.13 g/mol
Exact Mass361.99
IUPAC Name4-bromo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)c1cc(Br)c[nH]1
InChIInChI=1S/C13H10BrF3N2O2/c14-9-5-11(18-7-9)12(20)19-6-8-1-3-10(4-2-8)21-13(15,16)17/h1-5,7,18H,6H2,(H,19,20)
InChIKeyJPOJFVJIONYTPI-UHFFFAOYSA-N
XLogP3.61
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.13
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrrole-2-carboxamide (CID 37039903) is 4-bromo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrrole-2-carboxamide is O=C(NCc1ccc(OC(F)(F)F)cc1)c1cc(Br)c[nH]1.
What is the InChIKey of 4-bromo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is JPOJFVJIONYTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF3N2O2/c14-9-5-11(18-7-9)12(20)19-6-8-1-3-10(4-2-8)21-13(15,16)17/h1-5,7,18H,6H2,(H,19,20).
What are the key properties of 4-bromo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrrole-2-carboxamide?
4-bromo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 363.13 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 37039903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).