2-(dibenzylamino)-3-[4-(trifluoromethyl)phenyl]propanal

C24H22F3NO — CID 76571330

IUPAC2-(dibenzylamino)-3-[4-(trifluoromethyl)phenyl]propanal
SMILESO=CC(Cc1ccc(C(F)(F)F)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H22F3NO/c25-24(26,27)22-13-11-19(12-14-22)15-23(18-29)28(16-20-7-3-1-4-8-20)17-21-9-5-2-6-10-21/h1-14,18,23H,15-17H2
InChIKeyIOQYULGNMCEBRI-UHFFFAOYSA-N
MW397.44 g/mol
LogP5.52
Rot. Bonds8

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

2-(dibenzylamino)-3-[4-(trifluoromethyl)phenyl]propanal (PubChem CID 76571330) has the molecular formula C24H22F3NO and a molecular weight of 397.44 g/mol. Its IUPAC name is 2-(dibenzylamino)-3-[4-(trifluoromethyl)phenyl]propanal.

Molecular Properties

Compound Name2-(dibenzylamino)-3-[4-(trifluoromethyl)phenyl]propanal
PubChem CID76571330
Molecular FormulaC24H22F3NO
Molecular Weight397.44 g/mol
Exact Mass397.17
IUPAC Name2-(dibenzylamino)-3-[4-(trifluoromethyl)phenyl]propanal
SMILESO=CC(Cc1ccc(C(F)(F)F)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H22F3NO/c25-24(26,27)22-13-11-19(12-14-22)15-23(18-29)28(16-20-7-3-1-4-8-20)17-21-9-5-2-6-10-21/h1-14,18,23H,15-17H2
InChIKeyIOQYULGNMCEBRI-UHFFFAOYSA-N
XLogP5.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.44
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Benzyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-one
CID 141447091
2-(Dibenzylamino)-3-phenylpropanal
CID 563896
(alphaS)-alpha-[Bis(phenylmethyl)amino]benzenepropanal
CID 9883943
(2S)-1-tritylaziridine-2-carbaldehyde
CID 10267594
1-Benzyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyridin-4-one
CID 101965658
(3S,4R)-1-benzyl-3-fluoro-4-phenyl-3-[4-(trifluoromethyl)phenyl]azetidin-2-one
CID 102127552
{4-[Bis(4-fluorophenyl)-methyl]piperazin-1-yl}acetaldehyde
CID 129769289
N,N-dibenzyl-2-[4-(trifluoromethyl)phenyl]pentanamide
CID 134938962
(2S)-2-(dibenzylamino)-2-phenylacetaldehyde
CID 10757730
(2R)-2-(dibenzylamino)-3-phenylpropanal
CID 10914478
(3S)-3-(dibenzylamino)-4-phenylbutan-2-one
CID 10925962
(2S)-2-(dibenzylamino)-4-methylpentanal
CID 11119995

Frequently Asked Questions

What is the IUPAC name of 2-(dibenzylamino)-3-[4-(trifluoromethyl)phenyl]propanal?
The IUPAC name of 2-(dibenzylamino)-3-[4-(trifluoromethyl)phenyl]propanal (CID 76571330) is 2-(dibenzylamino)-3-[4-(trifluoromethyl)phenyl]propanal.
What is the SMILES notation for 2-(dibenzylamino)-3-[4-(trifluoromethyl)phenyl]propanal?
The canonical SMILES for 2-(dibenzylamino)-3-[4-(trifluoromethyl)phenyl]propanal is O=CC(Cc1ccc(C(F)(F)F)cc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 2-(dibenzylamino)-3-[4-(trifluoromethyl)phenyl]propanal?
The InChIKey is IOQYULGNMCEBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3NO/c25-24(26,27)22-13-11-19(12-14-22)15-23(18-29)28(16-20-7-3-1-4-8-20)17-21-9-5-2-6-10-21/h1-14,18,23H,15-17H2.
What are the key properties of 2-(dibenzylamino)-3-[4-(trifluoromethyl)phenyl]propanal?
2-(dibenzylamino)-3-[4-(trifluoromethyl)phenyl]propanal has a molecular weight of 397.44 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dibenzylamino)-3-[4-(trifluoromethyl)phenyl]propanal is sourced from PubChem (CID 76571330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).