3-oxo-3-[4-(trifluoromethyl)phenyl]propanal

C10H7F3O2 — CID 43114751

IUPAC3-oxo-3-[4-(trifluoromethyl)phenyl]propanal
SMILESO=CCC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H7F3O2/c11-10(12,13)8-3-1-7(2-4-8)9(15)5-6-14/h1-4,6H,5H2
InChIKeyLMMISZXEUUVEBR-UHFFFAOYSA-N
MW216.16 g/mol
LogP2.48
Rot. Bonds3

About 3-oxo-3-[4-(trifluoromethyl)phenyl]propanal

3-oxo-3-[4-(trifluoromethyl)phenyl]propanal (PubChem CID 43114751) has the molecular formula C10H7F3O2 and a molecular weight of 216.16 g/mol. Its IUPAC name is 3-oxo-3-[4-(trifluoromethyl)phenyl]propanal.

Molecular Properties

Compound Name3-oxo-3-[4-(trifluoromethyl)phenyl]propanal
PubChem CID43114751
Molecular FormulaC10H7F3O2
Molecular Weight216.16 g/mol
Exact Mass216.04
IUPAC Name3-oxo-3-[4-(trifluoromethyl)phenyl]propanal
SMILESO=CCC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H7F3O2/c11-10(12,13)8-3-1-7(2-4-8)9(15)5-6-14/h1-4,6H,5H2
InChIKeyLMMISZXEUUVEBR-UHFFFAOYSA-N
XLogP2.48
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.16
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[4-(trifluoromethyl)phenyl]but-3-en-1-one
CID 10488800
1-[4-(trifluoromethyl)phenyl]-2-(trifluoromethylsulfanyl)ethanone
CID 122399699
[4-(trifluoromethyl)benzoyl]azanium
CID 153171776
2-oxo-2-[4-(trifluoromethyl)phenyl]ethanesulfonic acid
CID 115049943
4-oxo-4-[4-(trifluoromethyl)phenyl]butanamide
CID 142703913
CID 175394574
CID 175394574
acetaldehyde;2-methylsulfanyl-1-[4-[[4-(trifluoromethyl)phenyl]sulfanylamino]phenyl]ethanone
CID 143156133
sodium;hydride;3-oxo-3-phenylpropanal
CID 173206962
7-hydroxy-1-[4-(trifluoromethyl)phenyl]heptan-1-one
CID 66784650
3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-oxopropanal
CID 54365557
2-(oxolan-2-yl)-1-[4-(trifluoromethyl)phenyl]ethanone
CID 55116317
bis(2-hydroxyethyl)-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanium
CID 139752596

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[4-(trifluoromethyl)phenyl]propanal?
The IUPAC name of 3-oxo-3-[4-(trifluoromethyl)phenyl]propanal (CID 43114751) is 3-oxo-3-[4-(trifluoromethyl)phenyl]propanal.
What is the SMILES notation for 3-oxo-3-[4-(trifluoromethyl)phenyl]propanal?
The canonical SMILES for 3-oxo-3-[4-(trifluoromethyl)phenyl]propanal is O=CCC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-oxo-3-[4-(trifluoromethyl)phenyl]propanal?
The InChIKey is LMMISZXEUUVEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3O2/c11-10(12,13)8-3-1-7(2-4-8)9(15)5-6-14/h1-4,6H,5H2.
What are the key properties of 3-oxo-3-[4-(trifluoromethyl)phenyl]propanal?
3-oxo-3-[4-(trifluoromethyl)phenyl]propanal has a molecular weight of 216.16 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[4-(trifluoromethyl)phenyl]propanal is sourced from PubChem (CID 43114751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).