(3R)-5-(4-fluorophenyl)-5-oxo-3-(trifluoromethyl)pentanal

C12H10F4O2 — CID 135283932

IUPAC(3R)-5-(4-fluorophenyl)-5-oxo-3-(trifluoromethyl)pentanal
SMILESO=CCC(CC(=O)c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C12H10F4O2/c13-10-3-1-8(2-4-10)11(18)7-9(5-6-17)12(14,15)16/h1-4,6,9H,5,7H2
InChIKeyYKGDRUIIYQAPLS-UHFFFAOYSA-N
MW262.20 g/mol
LogP3.17
Rot. Bonds5

About (3R)-5-(4-fluorophenyl)-5-oxo-3-(trifluoromethyl)pentanal

(3R)-5-(4-fluorophenyl)-5-oxo-3-(trifluoromethyl)pentanal (PubChem CID 135283932) has the molecular formula C12H10F4O2 and a molecular weight of 262.20 g/mol. Its IUPAC name is (3R)-5-(4-fluorophenyl)-5-oxo-3-(trifluoromethyl)pentanal.

Molecular Properties

Compound Name(3R)-5-(4-fluorophenyl)-5-oxo-3-(trifluoromethyl)pentanal
PubChem CID135283932
Molecular FormulaC12H10F4O2
Molecular Weight262.20 g/mol
Exact Mass262.06
IUPAC Name(3R)-5-(4-fluorophenyl)-5-oxo-3-(trifluoromethyl)pentanal
SMILESO=CCC(CC(=O)c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C12H10F4O2/c13-10-3-1-8(2-4-10)11(18)7-9(5-6-17)12(14,15)16/h1-4,6,9H,5,7H2
InChIKeyYKGDRUIIYQAPLS-UHFFFAOYSA-N
XLogP3.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.20
LogP ≤ 53.17
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

2-[2-[4-(4-fluorophenyl)phenyl]-2-oxoethyl]-4-methylpentanoic acid
CID 139887967
4-[4-(4-fluorophenyl)phenyl]-2-methyl-4-oxobutanoic acid
CID 24835772
(3S)-4,4,4-trifluoro-1-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-one
CID 132938503
4-fluoro-N-(4-oxobutan-2-yl)benzamide
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CID 14931928
1-(4-bromophenyl)-3-(4-fluorophenyl)propane-1,3-dione
CID 131954889
3-bromo-3-(4-fluorophenyl)propanal
CID 87206110
N-[2-(4-fluorophenyl)-2-oxoethyl]formamide;dihydrochloride
CID 87586047
2-(4-fluorobenzoyl)-4-(4-fluorophenyl)-N,N-dimethyl-4-oxobutanamide
CID 11210135
methyl 2-(4-fluorobenzoyl)-4-(4-fluorophenyl)-4-oxobutanoate
CID 101230887
1,9-bis(4-fluorophenyl)nonane-1,9-dione
CID 68637188
1-(4-fluorophenyl)-2-[(2S,3R)-4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2,3-dihydroxybutyl]sulfanylethanone
CID 42590953

Frequently Asked Questions

What is the IUPAC name of (3R)-5-(4-fluorophenyl)-5-oxo-3-(trifluoromethyl)pentanal?
The IUPAC name of (3R)-5-(4-fluorophenyl)-5-oxo-3-(trifluoromethyl)pentanal (CID 135283932) is (3R)-5-(4-fluorophenyl)-5-oxo-3-(trifluoromethyl)pentanal.
What is the SMILES notation for (3R)-5-(4-fluorophenyl)-5-oxo-3-(trifluoromethyl)pentanal?
The canonical SMILES for (3R)-5-(4-fluorophenyl)-5-oxo-3-(trifluoromethyl)pentanal is O=CCC(CC(=O)c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of (3R)-5-(4-fluorophenyl)-5-oxo-3-(trifluoromethyl)pentanal?
The InChIKey is YKGDRUIIYQAPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F4O2/c13-10-3-1-8(2-4-10)11(18)7-9(5-6-17)12(14,15)16/h1-4,6,9H,5,7H2.
What are the key properties of (3R)-5-(4-fluorophenyl)-5-oxo-3-(trifluoromethyl)pentanal?
(3R)-5-(4-fluorophenyl)-5-oxo-3-(trifluoromethyl)pentanal has a molecular weight of 262.20 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-(4-fluorophenyl)-5-oxo-3-(trifluoromethyl)pentanal is sourced from PubChem (CID 135283932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).