1-[3-bromo-5-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde

C12H7BrF3NO — CID 122476687

IUPAC1-[3-bromo-5-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde
SMILESO=Cc1ccn(-c2cc(Br)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C12H7BrF3NO/c13-10-3-9(12(14,15)16)4-11(5-10)17-2-1-8(6-17)7-18/h1-7H
InChIKeyLRGZXXFJCGILTE-UHFFFAOYSA-N
MW318.09 g/mol
LogP4.07
Rot. Bonds2

About 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde

1-[3-bromo-5-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde (PubChem CID 122476687) has the molecular formula C12H7BrF3NO and a molecular weight of 318.09 g/mol. Its IUPAC name is 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-[3-bromo-5-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde
PubChem CID122476687
Molecular FormulaC12H7BrF3NO
Molecular Weight318.09 g/mol
Exact Mass316.97
IUPAC Name1-[3-bromo-5-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde
SMILESO=Cc1ccn(-c2cc(Br)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C12H7BrF3NO/c13-10-3-9(12(14,15)16)4-11(5-10)17-2-1-8(6-17)7-18/h1-7H
InChIKeyLRGZXXFJCGILTE-UHFFFAOYSA-N
XLogP4.07
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.09
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde?
The IUPAC name of 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde (CID 122476687) is 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde.
What is the SMILES notation for 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde?
The canonical SMILES for 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde is O=Cc1ccn(-c2cc(Br)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde?
The InChIKey is LRGZXXFJCGILTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrF3NO/c13-10-3-9(12(14,15)16)4-11(5-10)17-2-1-8(6-17)7-18/h1-7H.
What are the key properties of 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde?
1-[3-bromo-5-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde has a molecular weight of 318.09 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-5-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde is sourced from PubChem (CID 122476687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).