2-methyl-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde

C16H16F3NO — CID 142674854

IUPAC2-methyl-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde
SMILESCc1c(C=O)cc(C(C)C)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C16H16F3NO/c1-10(2)15-8-12(9-21)11(3)20(15)14-7-5-4-6-13(14)16(17,18)19/h4-10H,1-3H3
InChIKeyPRFBYYCQTHNSNW-UHFFFAOYSA-N
MW295.30 g/mol
LogP4.74
Rot. Bonds3

About 2-methyl-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde

2-methyl-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde (PubChem CID 142674854) has the molecular formula C16H16F3NO and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-methyl-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name2-methyl-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde
PubChem CID142674854
Molecular FormulaC16H16F3NO
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name2-methyl-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde
SMILESCc1c(C=O)cc(C(C)C)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C16H16F3NO/c1-10(2)15-8-12(9-21)11(3)20(15)14-7-5-4-6-13(14)16(17,18)19/h4-10H,1-3H3
InChIKeyPRFBYYCQTHNSNW-UHFFFAOYSA-N
XLogP4.74
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde?
The IUPAC name of 2-methyl-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde (CID 142674854) is 2-methyl-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde.
What is the SMILES notation for 2-methyl-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde?
The canonical SMILES for 2-methyl-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde is Cc1c(C=O)cc(C(C)C)n1-c1ccccc1C(F)(F)F.
What is the InChIKey of 2-methyl-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde?
The InChIKey is PRFBYYCQTHNSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO/c1-10(2)15-8-12(9-21)11(3)20(15)14-7-5-4-6-13(14)16(17,18)19/h4-10H,1-3H3.
What are the key properties of 2-methyl-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde?
2-methyl-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde has a molecular weight of 295.30 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde is sourced from PubChem (CID 142674854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).