phenyl-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]methanone

C16H9F3O — CID 56958797

IUPACphenyl-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]methanone
SMILESO=C(c1ccccc1)c1ccc(C#CC(F)(F)F)cc1
InChIInChI=1S/C16H9F3O/c17-16(18,19)11-10-12-6-8-14(9-7-12)15(20)13-4-2-1-3-5-13/h1-9H
InChIKeyRUJHLUWYWUJOGT-UHFFFAOYSA-N
MW274.24 g/mol
LogP3.83
Rot. Bonds2

About phenyl-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]methanone

phenyl-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]methanone (PubChem CID 56958797) has the molecular formula C16H9F3O and a molecular weight of 274.24 g/mol. Its IUPAC name is phenyl-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]methanone.

Molecular Properties

Compound Namephenyl-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]methanone
PubChem CID56958797
Molecular FormulaC16H9F3O
Molecular Weight274.24 g/mol
Exact Mass274.06
IUPAC Namephenyl-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]methanone
SMILESO=C(c1ccccc1)c1ccc(C#CC(F)(F)F)cc1
InChIInChI=1S/C16H9F3O/c17-16(18,19)11-10-12-6-8-14(9-7-12)15(20)13-4-2-1-3-5-13/h1-9H
InChIKeyRUJHLUWYWUJOGT-UHFFFAOYSA-N
XLogP3.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 53.83
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

phenyl-[4-(4,4,4-trifluoro-3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
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CID 139933830
phenyl-[4-(2-trimethylsilylethynyl)phenyl]methanone
CID 15849413
diphenylmethanone
CID 3102
CID 161391832
CID 161391832
diphenylmethanone;gold
CID 174931146
bis(diphenylmethanone);dihydrochloride
CID 69107757
disodium;diphenylmethanone
CID 19380838
cobalt(2+);diphenylmethanone
CID 19033779
(3-aminophenyl)-[4-(2-phenylethynyl)phenyl]methanone
CID 23352814
bis[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methanone
CID 175267709

Frequently Asked Questions

What is the IUPAC name of phenyl-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]methanone?
The IUPAC name of phenyl-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]methanone (CID 56958797) is phenyl-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]methanone.
What is the SMILES notation for phenyl-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]methanone?
The canonical SMILES for phenyl-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]methanone is O=C(c1ccccc1)c1ccc(C#CC(F)(F)F)cc1.
What is the InChIKey of phenyl-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]methanone?
The InChIKey is RUJHLUWYWUJOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3O/c17-16(18,19)11-10-12-6-8-14(9-7-12)15(20)13-4-2-1-3-5-13/h1-9H.
What are the key properties of phenyl-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]methanone?
phenyl-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]methanone has a molecular weight of 274.24 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]methanone is sourced from PubChem (CID 56958797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).