propan-2-one;3-[3-(trifluoromethyl)phenyl]propanal

C13H15F3O2 — CID 142437514

IUPACpropan-2-one;3-[3-(trifluoromethyl)phenyl]propanal
SMILESCC(C)=O.O=CCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H9F3O.C3H6O/c11-10(12,13)9-5-1-3-8(7-9)4-2-6-14;1-3(2)4/h1,3,5-7H,2,4H2;1-2H3
InChIKeyXKISNVMPBNNKAU-UHFFFAOYSA-N
MW260.25 g/mol
LogP3.43
Rot. Bonds3

About propan-2-one;3-[3-(trifluoromethyl)phenyl]propanal

propan-2-one;3-[3-(trifluoromethyl)phenyl]propanal (PubChem CID 142437514) has the molecular formula C13H15F3O2 and a molecular weight of 260.25 g/mol. Its IUPAC name is propan-2-one;3-[3-(trifluoromethyl)phenyl]propanal.

Molecular Properties

Compound Namepropan-2-one;3-[3-(trifluoromethyl)phenyl]propanal
PubChem CID142437514
Molecular FormulaC13H15F3O2
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Namepropan-2-one;3-[3-(trifluoromethyl)phenyl]propanal
SMILESCC(C)=O.O=CCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H9F3O.C3H6O/c11-10(12,13)9-5-1-3-8(7-9)4-2-6-14;1-3(2)4/h1,3,5-7H,2,4H2;1-2H3
InChIKeyXKISNVMPBNNKAU-UHFFFAOYSA-N
XLogP3.43
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 53.43
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

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3-[3-(trifluoromethyl)phenyl]propan-1-ol
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5-[[3-(trifluoromethyl)phenyl]methoxy]pentanal
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Frequently Asked Questions

What is the IUPAC name of propan-2-one;3-[3-(trifluoromethyl)phenyl]propanal?
The IUPAC name of propan-2-one;3-[3-(trifluoromethyl)phenyl]propanal (CID 142437514) is propan-2-one;3-[3-(trifluoromethyl)phenyl]propanal.
What is the SMILES notation for propan-2-one;3-[3-(trifluoromethyl)phenyl]propanal?
The canonical SMILES for propan-2-one;3-[3-(trifluoromethyl)phenyl]propanal is CC(C)=O.O=CCCc1cccc(C(F)(F)F)c1.
What is the InChIKey of propan-2-one;3-[3-(trifluoromethyl)phenyl]propanal?
The InChIKey is XKISNVMPBNNKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O.C3H6O/c11-10(12,13)9-5-1-3-8(7-9)4-2-6-14;1-3(2)4/h1,3,5-7H,2,4H2;1-2H3.
What are the key properties of propan-2-one;3-[3-(trifluoromethyl)phenyl]propanal?
propan-2-one;3-[3-(trifluoromethyl)phenyl]propanal has a molecular weight of 260.25 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-one;3-[3-(trifluoromethyl)phenyl]propanal is sourced from PubChem (CID 142437514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).