1,3-bis[2-methyl-4-(trifluoromethyl)phenyl]propane-1,3-dione

C19H14F6O2 — CID 57301024

IUPAC1,3-bis[2-methyl-4-(trifluoromethyl)phenyl]propane-1,3-dione
SMILESCc1cc(C(F)(F)F)ccc1C(=O)CC(=O)c1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C19H14F6O2/c1-10-7-12(18(20,21)22)3-5-14(10)16(26)9-17(27)15-6-4-13(8-11(15)2)19(23,24)25/h3-8H,9H2,1-2H3
InChIKeyAIXMNGXDFCKPLS-UHFFFAOYSA-N
MW388.31 g/mol
LogP5.80
Rot. Bonds4

About 1,3-bis[2-methyl-4-(trifluoromethyl)phenyl]propane-1,3-dione

1,3-bis[2-methyl-4-(trifluoromethyl)phenyl]propane-1,3-dione (PubChem CID 57301024) has the molecular formula C19H14F6O2 and a molecular weight of 388.31 g/mol. Its IUPAC name is 1,3-bis[2-methyl-4-(trifluoromethyl)phenyl]propane-1,3-dione.

Molecular Properties

Compound Name1,3-bis[2-methyl-4-(trifluoromethyl)phenyl]propane-1,3-dione
PubChem CID57301024
Molecular FormulaC19H14F6O2
Molecular Weight388.31 g/mol
Exact Mass388.09
IUPAC Name1,3-bis[2-methyl-4-(trifluoromethyl)phenyl]propane-1,3-dione
SMILESCc1cc(C(F)(F)F)ccc1C(=O)CC(=O)c1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C19H14F6O2/c1-10-7-12(18(20,21)22)3-5-14(10)16(26)9-17(27)15-6-4-13(8-11(15)2)19(23,24)25/h3-8H,9H2,1-2H3
InChIKeyAIXMNGXDFCKPLS-UHFFFAOYSA-N
XLogP5.80
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.31
LogP ≤ 55.80
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

4,4,4-trifluoro-1-[2-methyl-4-(trifluoromethyl)phenyl]butan-1-one
CID 102752652
3-(methylamino)-1-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-one
CID 102756704
3-chloro-1-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-one
CID 175668332
3-amino-4-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]pentan-1-one
CID 102756961
1-[2-methyl-4-(trifluoromethyl)phenyl]-2-pyridin-2-ylethanone
CID 102752303
2-(2-methylpropylsulfanyl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone
CID 102752505
2-(3-bromophenyl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone
CID 102752332
2-[1-(aminomethyl)cyclobutyl]-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone
CID 102756919
1-[2-methyl-4-(trifluoromethyl)phenyl]-2-pyridin-3-ylethanone
CID 102752411
(3,4-dimethylphenyl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone
CID 102757027
2-hydroxy-1-[2-methyl-4-(trifluoromethyl)phenyl]pentan-1-one
CID 103454075
2-(1,1-dioxothiolan-3-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone
CID 102757296

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2-methyl-4-(trifluoromethyl)phenyl]propane-1,3-dione?
The IUPAC name of 1,3-bis[2-methyl-4-(trifluoromethyl)phenyl]propane-1,3-dione (CID 57301024) is 1,3-bis[2-methyl-4-(trifluoromethyl)phenyl]propane-1,3-dione.
What is the SMILES notation for 1,3-bis[2-methyl-4-(trifluoromethyl)phenyl]propane-1,3-dione?
The canonical SMILES for 1,3-bis[2-methyl-4-(trifluoromethyl)phenyl]propane-1,3-dione is Cc1cc(C(F)(F)F)ccc1C(=O)CC(=O)c1ccc(C(F)(F)F)cc1C.
What is the InChIKey of 1,3-bis[2-methyl-4-(trifluoromethyl)phenyl]propane-1,3-dione?
The InChIKey is AIXMNGXDFCKPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F6O2/c1-10-7-12(18(20,21)22)3-5-14(10)16(26)9-17(27)15-6-4-13(8-11(15)2)19(23,24)25/h3-8H,9H2,1-2H3.
What are the key properties of 1,3-bis[2-methyl-4-(trifluoromethyl)phenyl]propane-1,3-dione?
1,3-bis[2-methyl-4-(trifluoromethyl)phenyl]propane-1,3-dione has a molecular weight of 388.31 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2-methyl-4-(trifluoromethyl)phenyl]propane-1,3-dione is sourced from PubChem (CID 57301024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).