3-benzyl-1,1,1-trifluoropentane-2,4-dione

C12H11F3O2 — CID 151080618

IUPAC3-benzyl-1,1,1-trifluoropentane-2,4-dione
SMILESCC(=O)C(Cc1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C12H11F3O2/c1-8(16)10(11(17)12(13,14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3
InChIKeyMKAUELPAFGMJIE-UHFFFAOYSA-N
MW244.21 g/mol
LogP2.57
Rot. Bonds4

About 3-benzyl-1,1,1-trifluoropentane-2,4-dione

3-benzyl-1,1,1-trifluoropentane-2,4-dione (PubChem CID 151080618) has the molecular formula C12H11F3O2 and a molecular weight of 244.21 g/mol. Its IUPAC name is 3-benzyl-1,1,1-trifluoropentane-2,4-dione.

Molecular Properties

Compound Name3-benzyl-1,1,1-trifluoropentane-2,4-dione
PubChem CID151080618
Molecular FormulaC12H11F3O2
Molecular Weight244.21 g/mol
Exact Mass244.07
IUPAC Name3-benzyl-1,1,1-trifluoropentane-2,4-dione
SMILESCC(=O)C(Cc1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C12H11F3O2/c1-8(16)10(11(17)12(13,14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3
InChIKeyMKAUELPAFGMJIE-UHFFFAOYSA-N
XLogP2.57
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]azanium chloride
CID 10515061
methyl 2-benzyl-3-oxobutanoate
CID 10679785
S-tert-butyl 2-benzyl-3-oxobutanethioate
CID 11065333
2-benzyl-3-oxo-3-(trifluoromethoxy)propanoic acid
CID 175943046
amino 2-benzyl-3-oxobutanoate;hydrochloride
CID 174272636
2-[[3-(2-carboxy-3-oxobutyl)phenyl]methyl]-3-oxobutanoic acid
CID 141240028
4-(2-acetyl-3-oxobutyl)benzoic acid
CID 91216903
2-benzyl-3-methylbut-3-enoic acid
CID 57064643
(2S,3S,4S,5S)-2,5-diamino-1,6-diphenylhexane-3,4-diol;bis(2,2,2-trifluoroacetic acid)
CID 24799463
3-[(4-phenylmethoxyphenyl)methyl]pentane-2,4-dione
CID 10017465
3-ethyl-1,1,1-trifluoropentane-2,4-dione
CID 139762441
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1,1,1-trifluoropentane-2,4-dione?
The IUPAC name of 3-benzyl-1,1,1-trifluoropentane-2,4-dione (CID 151080618) is 3-benzyl-1,1,1-trifluoropentane-2,4-dione.
What is the SMILES notation for 3-benzyl-1,1,1-trifluoropentane-2,4-dione?
The canonical SMILES for 3-benzyl-1,1,1-trifluoropentane-2,4-dione is CC(=O)C(Cc1ccccc1)C(=O)C(F)(F)F.
What is the InChIKey of 3-benzyl-1,1,1-trifluoropentane-2,4-dione?
The InChIKey is MKAUELPAFGMJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O2/c1-8(16)10(11(17)12(13,14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3.
What are the key properties of 3-benzyl-1,1,1-trifluoropentane-2,4-dione?
3-benzyl-1,1,1-trifluoropentane-2,4-dione has a molecular weight of 244.21 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1,1,1-trifluoropentane-2,4-dione is sourced from PubChem (CID 151080618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).