3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylidene]pentane-2,4-dione

C15H11F3O2 — CID 175129271

IUPAC3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylidene]pentane-2,4-dione
SMILESCC(=O)C(=CC#Cc1ccc(C(F)(F)F)cc1)C(C)=O
InChIInChI=1S/C15H11F3O2/c1-10(19)14(11(2)20)5-3-4-12-6-8-13(9-7-12)15(16,17)18/h5-9H,1-2H3
InChIKeyQLZPAJQHQQGPPB-UHFFFAOYSA-N
MW280.25 g/mol
LogP3.16
Rot. Bonds2

About 3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylidene]pentane-2,4-dione

3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylidene]pentane-2,4-dione (PubChem CID 175129271) has the molecular formula C15H11F3O2 and a molecular weight of 280.25 g/mol. Its IUPAC name is 3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylidene]pentane-2,4-dione.

Molecular Properties

Compound Name3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylidene]pentane-2,4-dione
PubChem CID175129271
Molecular FormulaC15H11F3O2
Molecular Weight280.25 g/mol
Exact Mass280.07
IUPAC Name3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylidene]pentane-2,4-dione
SMILESCC(=O)C(=CC#Cc1ccc(C(F)(F)F)cc1)C(C)=O
InChIInChI=1S/C15H11F3O2/c1-10(19)14(11(2)20)5-3-4-12-6-8-13(9-7-12)15(16,17)18/h5-9H,1-2H3
InChIKeyQLZPAJQHQQGPPB-UHFFFAOYSA-N
XLogP3.16
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(trifluoromethyl)-4-[2-[4-[2-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 86099970
2-amino-N-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 114777631
dimethyl 2,2-bis[5-[4-(trifluoromethyl)phenyl]penta-2,4-diynyl]propanedioate
CID 177454131
1-(trifluoromethyl)-4-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]benzene
CID 143875518
1-(trifluoromethyl)-4-[(E)-2-[4-[2-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]ethynyl]phenyl]ethenyl]benzene
CID 59221378
3-phenyl-N-[4-(trifluoromethyl)phenyl]prop-2-ynamide
CID 156695258
2-[4-(trifluoromethyl)phenyl]ethynesulfonamide
CID 174814107
1-pent-4-en-1-ynyl-4-(trifluoromethyl)benzene
CID 166522966
N-[(Z)-3-(4-methoxyphenyl)prop-2-ynylideneamino]-4-(trifluoromethyl)aniline
CID 53474900
(2S)-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]butanamide
CID 97095399
molecular nitrogen;N-[4-(trifluoromethyl)phenyl]acetamide
CID 175275825
ethane;1-(3-methylbut-1-ynyl)-4-(trifluoromethyl)benzene
CID 143067746

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylidene]pentane-2,4-dione?
The IUPAC name of 3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylidene]pentane-2,4-dione (CID 175129271) is 3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylidene]pentane-2,4-dione.
What is the SMILES notation for 3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylidene]pentane-2,4-dione?
The canonical SMILES for 3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylidene]pentane-2,4-dione is CC(=O)C(=CC#Cc1ccc(C(F)(F)F)cc1)C(C)=O.
What is the InChIKey of 3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylidene]pentane-2,4-dione?
The InChIKey is QLZPAJQHQQGPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3O2/c1-10(19)14(11(2)20)5-3-4-12-6-8-13(9-7-12)15(16,17)18/h5-9H,1-2H3.
What are the key properties of 3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylidene]pentane-2,4-dione?
3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylidene]pentane-2,4-dione has a molecular weight of 280.25 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylidene]pentane-2,4-dione is sourced from PubChem (CID 175129271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).