1,1,1-trifluoro-4-phenylocta-5,7-diyn-2-one

C14H9F3O — CID 122379739

IUPAC1,1,1-trifluoro-4-phenylocta-5,7-diyn-2-one
SMILESC#CC#CC(CC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C14H9F3O/c1-2-3-7-12(10-13(18)14(15,16)17)11-8-5-4-6-9-11/h1,4-6,8-9,12H,10H2
InChIKeyZTFCZLDGTFBMHV-UHFFFAOYSA-N
MW250.22 g/mol
LogP2.93
Rot. Bonds3

About 1,1,1-trifluoro-4-phenylocta-5,7-diyn-2-one

1,1,1-trifluoro-4-phenylocta-5,7-diyn-2-one (PubChem CID 122379739) has the molecular formula C14H9F3O and a molecular weight of 250.22 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-phenylocta-5,7-diyn-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-phenylocta-5,7-diyn-2-one
PubChem CID122379739
Molecular FormulaC14H9F3O
Molecular Weight250.22 g/mol
Exact Mass250.06
IUPAC Name1,1,1-trifluoro-4-phenylocta-5,7-diyn-2-one
SMILESC#CC#CC(CC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C14H9F3O/c1-2-3-7-12(10-13(18)14(15,16)17)11-8-5-4-6-9-11/h1,4-6,8-9,12H,10H2
InChIKeyZTFCZLDGTFBMHV-UHFFFAOYSA-N
XLogP2.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4R)-6-(4-chlorophenyl)-1,1,1-trifluoro-4-phenylhex-5-yn-2-one
CID 162539706
(4R)-4-(3-bromophenyl)-1,1,1-trifluoro-6-phenylhex-5-yn-2-one
CID 162539698
(3R)-6,6,6-trifluoro-5-oxo-3-phenylhexanoic acid
CID 11459617
(3S)-1-(4-fluorophenyl)-3-phenylpent-4-yn-1-one
CID 11982832
(4R)-1,1-difluoro-4,6-diphenylhex-5-yn-2-one
CID 134949108
2-methyl-5-phenylhept-6-yn-3-one
CID 15912193
2-benzyl-3-phenylpent-4-ynoic acid
CID 22215055
N-methyl-3,5-diphenylpent-4-ynamide
CID 135041577
[1-prop-2-ynoxy-2-(trifluoromethyl)prop-2-enyl]benzene
CID 139250875
methyl (2R,3R)-2-(4-bromophenyl)-6,6,6-trifluoro-5-oxo-3-phenylhexanoate
CID 162536905
N-(2,2-diphenylethyl)-2,2,2-trifluoroacetamide
CID 59644379
(Z,1S)-2,3,4,4,4-pentafluoro-1-phenylbut-2-en-1-ol
CID 125477473

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-phenylocta-5,7-diyn-2-one?
The IUPAC name of 1,1,1-trifluoro-4-phenylocta-5,7-diyn-2-one (CID 122379739) is 1,1,1-trifluoro-4-phenylocta-5,7-diyn-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-phenylocta-5,7-diyn-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-phenylocta-5,7-diyn-2-one is C#CC#CC(CC(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of 1,1,1-trifluoro-4-phenylocta-5,7-diyn-2-one?
The InChIKey is ZTFCZLDGTFBMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3O/c1-2-3-7-12(10-13(18)14(15,16)17)11-8-5-4-6-9-11/h1,4-6,8-9,12H,10H2.
What are the key properties of 1,1,1-trifluoro-4-phenylocta-5,7-diyn-2-one?
1,1,1-trifluoro-4-phenylocta-5,7-diyn-2-one has a molecular weight of 250.22 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-phenylocta-5,7-diyn-2-one is sourced from PubChem (CID 122379739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).