1-[4-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde

C12H8F3NO — CID 10466763

IUPAC1-[4-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde
SMILESO=Cc1ccn(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C12H8F3NO/c13-12(14,15)10-1-3-11(4-2-10)16-6-5-9(7-16)8-17/h1-8H
InChIKeyBNOVWTZZXDEWDY-UHFFFAOYSA-N
MW239.20 g/mol
LogP3.31
Rot. Bonds2

About 1-[4-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde

1-[4-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde (PubChem CID 10466763) has the molecular formula C12H8F3NO and a molecular weight of 239.20 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde
PubChem CID10466763
Molecular FormulaC12H8F3NO
Molecular Weight239.20 g/mol
Exact Mass239.06
IUPAC Name1-[4-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde
SMILESO=Cc1ccn(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C12H8F3NO/c13-12(14,15)10-1-3-11(4-2-10)16-6-5-9(7-16)8-17/h1-8H
InChIKeyBNOVWTZZXDEWDY-UHFFFAOYSA-N
XLogP3.31
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.20
LogP ≤ 53.31
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-[4-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde?
The IUPAC name of 1-[4-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde (CID 10466763) is 1-[4-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde.
What is the SMILES notation for 1-[4-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde?
The canonical SMILES for 1-[4-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde is O=Cc1ccn(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 1-[4-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde?
The InChIKey is BNOVWTZZXDEWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO/c13-12(14,15)10-1-3-11(4-2-10)16-6-5-9(7-16)8-17/h1-8H.
What are the key properties of 1-[4-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde?
1-[4-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde has a molecular weight of 239.20 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde is sourced from PubChem (CID 10466763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).