2-[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]propanal

C15H12BrF3N2O — CID 174657313

IUPAC2-[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]propanal
SMILESCC(C=O)c1ccc(Nc2ccc(Br)cc2C(F)(F)F)cn1
InChIInChI=1S/C15H12BrF3N2O/c1-9(8-22)13-5-3-11(7-20-13)21-14-4-2-10(16)6-12(14)15(17,18)19/h2-9,21H,1H3
InChIKeyVMNODCNJTVQKSN-UHFFFAOYSA-N
MW373.17 g/mol
LogP4.91
Rot. Bonds4

About 2-[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]propanal

2-[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]propanal (PubChem CID 174657313) has the molecular formula C15H12BrF3N2O and a molecular weight of 373.17 g/mol. Its IUPAC name is 2-[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]propanal.

Molecular Properties

Compound Name2-[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]propanal
PubChem CID174657313
Molecular FormulaC15H12BrF3N2O
Molecular Weight373.17 g/mol
Exact Mass372.01
IUPAC Name2-[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]propanal
SMILESCC(C=O)c1ccc(Nc2ccc(Br)cc2C(F)(F)F)cn1
InChIInChI=1S/C15H12BrF3N2O/c1-9(8-22)13-5-3-11(7-20-13)21-14-4-2-10(16)6-12(14)15(17,18)19/h2-9,21H,1H3
InChIKeyVMNODCNJTVQKSN-UHFFFAOYSA-N
XLogP4.91
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.17
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]propanal?
The IUPAC name of 2-[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]propanal (CID 174657313) is 2-[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]propanal.
What is the SMILES notation for 2-[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]propanal?
The canonical SMILES for 2-[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]propanal is CC(C=O)c1ccc(Nc2ccc(Br)cc2C(F)(F)F)cn1.
What is the InChIKey of 2-[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]propanal?
The InChIKey is VMNODCNJTVQKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF3N2O/c1-9(8-22)13-5-3-11(7-20-13)21-14-4-2-10(16)6-12(14)15(17,18)19/h2-9,21H,1H3.
What are the key properties of 2-[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]propanal?
2-[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]propanal has a molecular weight of 373.17 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]propanal is sourced from PubChem (CID 174657313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).