1,3,3-trifluoro-5-phenylpentane-2,4-dione

C11H9F3O2 — CID 88513079

IUPAC1,3,3-trifluoro-5-phenylpentane-2,4-dione
SMILESO=C(CF)C(F)(F)C(=O)Cc1ccccc1
InChIInChI=1S/C11H9F3O2/c12-7-10(16)11(13,14)9(15)6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyCQBVWITUUCGCTP-UHFFFAOYSA-N
MW230.19 g/mol
LogP1.97
Rot. Bonds5

About 1,3,3-trifluoro-5-phenylpentane-2,4-dione

1,3,3-trifluoro-5-phenylpentane-2,4-dione (PubChem CID 88513079) has the molecular formula C11H9F3O2 and a molecular weight of 230.19 g/mol. Its IUPAC name is 1,3,3-trifluoro-5-phenylpentane-2,4-dione.

Molecular Properties

Compound Name1,3,3-trifluoro-5-phenylpentane-2,4-dione
PubChem CID88513079
Molecular FormulaC11H9F3O2
Molecular Weight230.19 g/mol
Exact Mass230.06
IUPAC Name1,3,3-trifluoro-5-phenylpentane-2,4-dione
SMILESO=C(CF)C(F)(F)C(=O)Cc1ccccc1
InChIInChI=1S/C11H9F3O2/c12-7-10(16)11(13,14)9(15)6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyCQBVWITUUCGCTP-UHFFFAOYSA-N
XLogP1.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.19
LogP ≤ 51.97
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

benzyl 2,2,4-trifluoro-3-oxobutanoate
CID 87975459
(2S,3S)-2,3-dihydroxy-2,3-bis(2-phenylacetyl)butanedioic acid
CID 141194460
1,1,3-trifluoro-1-phenylpropan-2-one
CID 175143665
1,3-diphenyl(213C)propan-2-one
CID 100945080
benzyl 4-(2,2,4-trifluoro-3-oxobutanoyl)piperazine-1-carboxylate
CID 87446866
erbium;(2-phenylacetyl)azanide
CID 87733239
copper 2-phenylacetic acid
CID 54609410
2-phenylacetic acid;dihydrate
CID 168967514
2-phenylacetic acid;silver
CID 50912513
tris(2-phenylacetic acid);rhodium
CID 11168112
3-(ethylamino)-3-methyl-1-phenylbutan-2-one
CID 116565964
(E)-3-benzyl-4,4,4-trifluorobut-2-enoic acid
CID 68536678

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trifluoro-5-phenylpentane-2,4-dione?
The IUPAC name of 1,3,3-trifluoro-5-phenylpentane-2,4-dione (CID 88513079) is 1,3,3-trifluoro-5-phenylpentane-2,4-dione.
What is the SMILES notation for 1,3,3-trifluoro-5-phenylpentane-2,4-dione?
The canonical SMILES for 1,3,3-trifluoro-5-phenylpentane-2,4-dione is O=C(CF)C(F)(F)C(=O)Cc1ccccc1.
What is the InChIKey of 1,3,3-trifluoro-5-phenylpentane-2,4-dione?
The InChIKey is CQBVWITUUCGCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O2/c12-7-10(16)11(13,14)9(15)6-8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of 1,3,3-trifluoro-5-phenylpentane-2,4-dione?
1,3,3-trifluoro-5-phenylpentane-2,4-dione has a molecular weight of 230.19 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trifluoro-5-phenylpentane-2,4-dione is sourced from PubChem (CID 88513079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).