2,5-dimethyl-1-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde

C18H19F3N2O2 — CID 2325846

IUPAC2,5-dimethyl-1-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1-c1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C18H19F3N2O2/c1-12-9-14(11-24)13(2)23(12)17-10-15(18(19,20)21)3-4-16(17)22-5-7-25-8-6-22/h3-4,9-11H,5-8H2,1-2H3
InChIKeyLIYXAVDGIFOWRC-UHFFFAOYSA-N
MW352.36 g/mol
LogP3.76
Rot. Bonds3

About 2,5-dimethyl-1-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde

2,5-dimethyl-1-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde (PubChem CID 2325846) has the molecular formula C18H19F3N2O2 and a molecular weight of 352.36 g/mol. Its IUPAC name is 2,5-dimethyl-1-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name2,5-dimethyl-1-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde
PubChem CID2325846
Molecular FormulaC18H19F3N2O2
Molecular Weight352.36 g/mol
Exact Mass352.14
IUPAC Name2,5-dimethyl-1-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1-c1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C18H19F3N2O2/c1-12-9-14(11-24)13(2)23(12)17-10-15(18(19,20)21)3-4-16(17)22-5-7-25-8-6-22/h3-4,9-11H,5-8H2,1-2H3
InChIKeyLIYXAVDGIFOWRC-UHFFFAOYSA-N
XLogP3.76
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,5-dimethyl-1-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde?
The IUPAC name of 2,5-dimethyl-1-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde (CID 2325846) is 2,5-dimethyl-1-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde.
What is the SMILES notation for 2,5-dimethyl-1-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde?
The canonical SMILES for 2,5-dimethyl-1-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde is Cc1cc(C=O)c(C)n1-c1cc(C(F)(F)F)ccc1N1CCOCC1.
What is the InChIKey of 2,5-dimethyl-1-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde?
The InChIKey is LIYXAVDGIFOWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O2/c1-12-9-14(11-24)13(2)23(12)17-10-15(18(19,20)21)3-4-16(17)22-5-7-25-8-6-22/h3-4,9-11H,5-8H2,1-2H3.
What are the key properties of 2,5-dimethyl-1-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde?
2,5-dimethyl-1-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde has a molecular weight of 352.36 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde is sourced from PubChem (CID 2325846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).