phenyl-[4-(4,4,4-trifluoro-3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone

C18H13F3O2 — CID 19939307

IUPACphenyl-[4-(4,4,4-trifluoro-3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
SMILESCC(O)(C#Cc1ccc(C(=O)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C18H13F3O2/c1-17(23,18(19,20)21)12-11-13-7-9-15(10-8-13)16(22)14-5-3-2-4-6-14/h2-10,23H,1H3
InChIKeyIBOVZLQGQDYFGC-UHFFFAOYSA-N
MW318.29 g/mol
LogP3.58
Rot. Bonds2

About phenyl-[4-(4,4,4-trifluoro-3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone

phenyl-[4-(4,4,4-trifluoro-3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone (PubChem CID 19939307) has the molecular formula C18H13F3O2 and a molecular weight of 318.29 g/mol. Its IUPAC name is phenyl-[4-(4,4,4-trifluoro-3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone.

Molecular Properties

Compound Namephenyl-[4-(4,4,4-trifluoro-3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
PubChem CID19939307
Molecular FormulaC18H13F3O2
Molecular Weight318.29 g/mol
Exact Mass318.09
IUPAC Namephenyl-[4-(4,4,4-trifluoro-3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
SMILESCC(O)(C#Cc1ccc(C(=O)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C18H13F3O2/c1-17(23,18(19,20)21)12-11-13-7-9-15(10-8-13)16(22)14-5-3-2-4-6-14/h2-10,23H,1H3
InChIKeyIBOVZLQGQDYFGC-UHFFFAOYSA-N
XLogP3.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

phenyl-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]methanone
CID 56958797
[4-[4-(4-benzoylphenyl)buta-1,3-diynyl]phenyl]-phenylmethanone
CID 19870024
2,2-dimethylpropane;diphenylmethanone
CID 159191976
phenyl-[4-(2-trimethylsilylethynyl)phenyl]methanone
CID 15849413
4-[4-[2-[4-(4-carboxybenzoyl)phenyl]ethynyl]benzoyl]benzoic acid
CID 139933830
1-[4-(3-hydroxy-3-phenylbut-1-ynyl)phenyl]ethanone
CID 11184641
2,2-dimethyl-4-(4-methylphenyl)-1-phenylbut-3-yn-1-one
CID 101226784
diphenylmethanone;ethane
CID 158014879
diphenylmethanone
CID 3102
2-ethyl-2-methyl-1-phenyl-4-[4-(trifluoromethyl)phenyl]but-3-yn-1-one
CID 164681274
CID 161391832
CID 161391832
1-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-2,2-dimethylpropan-1-one
CID 11107572

Frequently Asked Questions

What is the IUPAC name of phenyl-[4-(4,4,4-trifluoro-3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone?
The IUPAC name of phenyl-[4-(4,4,4-trifluoro-3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone (CID 19939307) is phenyl-[4-(4,4,4-trifluoro-3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone.
What is the SMILES notation for phenyl-[4-(4,4,4-trifluoro-3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone?
The canonical SMILES for phenyl-[4-(4,4,4-trifluoro-3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone is CC(O)(C#Cc1ccc(C(=O)c2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of phenyl-[4-(4,4,4-trifluoro-3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone?
The InChIKey is IBOVZLQGQDYFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3O2/c1-17(23,18(19,20)21)12-11-13-7-9-15(10-8-13)16(22)14-5-3-2-4-6-14/h2-10,23H,1H3.
What are the key properties of phenyl-[4-(4,4,4-trifluoro-3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone?
phenyl-[4-(4,4,4-trifluoro-3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone has a molecular weight of 318.29 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[4-(4,4,4-trifluoro-3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone is sourced from PubChem (CID 19939307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).