3-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanal

C15H12F3NO — CID 131866319

IUPAC3-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanal
SMILESO=CCCc1ccc(-c2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C15H12F3NO/c16-15(17,18)13-6-3-11(4-7-13)12-5-8-14(19-10-12)2-1-9-20/h3-10H,1-2H2
InChIKeyFARAMTSTBULYMW-UHFFFAOYSA-N
MW279.26 g/mol
LogP3.90
Rot. Bonds4

About 3-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanal

3-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanal (PubChem CID 131866319) has the molecular formula C15H12F3NO and a molecular weight of 279.26 g/mol. Its IUPAC name is 3-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanal.

Molecular Properties

Compound Name3-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanal
PubChem CID131866319
Molecular FormulaC15H12F3NO
Molecular Weight279.26 g/mol
Exact Mass279.09
IUPAC Name3-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanal
SMILESO=CCCc1ccc(-c2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C15H12F3NO/c16-15(17,18)13-6-3-11(4-7-13)12-5-8-14(19-10-12)2-1-9-20/h3-10H,1-2H2
InChIKeyFARAMTSTBULYMW-UHFFFAOYSA-N
XLogP3.90
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 53.90
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 3-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanal?
The IUPAC name of 3-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanal (CID 131866319) is 3-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanal.
What is the SMILES notation for 3-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanal?
The canonical SMILES for 3-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanal is O=CCCc1ccc(-c2ccc(C(F)(F)F)cc2)cn1.
What is the InChIKey of 3-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanal?
The InChIKey is FARAMTSTBULYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO/c16-15(17,18)13-6-3-11(4-7-13)12-5-8-14(19-10-12)2-1-9-20/h3-10H,1-2H2.
What are the key properties of 3-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanal?
3-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanal has a molecular weight of 279.26 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanal is sourced from PubChem (CID 131866319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).