bis[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methanone

C31H16F6O — CID 175267709

IUPACbis[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methanone
SMILESO=C(c1ccc(C#Cc2cccc(C(F)(F)F)c2)cc1)c1ccc(C#Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C31H16F6O/c32-30(33,34)27-5-1-3-23(19-27)9-7-21-11-15-25(16-12-21)29(38)26-17-13-22(14-18-26)8-10-24-4-2-6-28(20-24)31(35,36)37/h1-6,11-20H
InChIKeyZQSRQGUXBARQNN-UHFFFAOYSA-N
MW518.46 g/mol
LogP7.75
Rot. Bonds2

About bis[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methanone

bis[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methanone (PubChem CID 175267709) has the molecular formula C31H16F6O and a molecular weight of 518.46 g/mol. Its IUPAC name is bis[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methanone.

Molecular Properties

Compound Namebis[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methanone
PubChem CID175267709
Molecular FormulaC31H16F6O
Molecular Weight518.46 g/mol
Exact Mass518.11
IUPAC Namebis[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methanone
SMILESO=C(c1ccc(C#Cc2cccc(C(F)(F)F)c2)cc1)c1ccc(C#Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C31H16F6O/c32-30(33,34)27-5-1-3-23(19-27)9-7-21-11-15-25(16-12-21)29(38)26-17-13-22(14-18-26)8-10-24-4-2-6-28(20-24)31(35,36)37/h1-6,11-20H
InChIKeyZQSRQGUXBARQNN-UHFFFAOYSA-N
XLogP7.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.46
LogP ≤ 57.75
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

ethyl 4-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzoate
CID 154713790
[4-[3-(trifluoromethyl)benzoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 162354741
4-[[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 58874542
1-(4-phenylbuta-1,3-diynyl)-3-(trifluoromethyl)benzene
CID 102444082
4-[3-(trifluoromethyl)phenyl]but-3-ynoic acid
CID 57429633
(4-fluorophenyl)-[3-(2-phenylethynyl)phenyl]methanone
CID 68993545
phenyl-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 132564507
4-[4-[2-[4-(4-carboxybenzoyl)phenyl]ethynyl]benzoyl]benzoic acid
CID 139933830
4-[2-(3-fluorophenyl)ethynyl]benzoic acid
CID 23533987
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[4-[3-(trifluoromethyl)phenyl]buta-1,3-diynyl]benzamide
CID 58343416
[3,5-bis[4-(trifluoromethyl)benzoyl]phenyl]-[4-(trifluoromethyl)phenyl]methanone
CID 139681041
(3,4-difluorophenyl)-[3-(trifluoromethyl)phenyl]methanone
CID 43338250

Frequently Asked Questions

What is the IUPAC name of bis[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methanone?
The IUPAC name of bis[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methanone (CID 175267709) is bis[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methanone.
What is the SMILES notation for bis[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methanone?
The canonical SMILES for bis[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methanone is O=C(c1ccc(C#Cc2cccc(C(F)(F)F)c2)cc1)c1ccc(C#Cc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of bis[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methanone?
The InChIKey is ZQSRQGUXBARQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H16F6O/c32-30(33,34)27-5-1-3-23(19-27)9-7-21-11-15-25(16-12-21)29(38)26-17-13-22(14-18-26)8-10-24-4-2-6-28(20-24)31(35,36)37/h1-6,11-20H.
What are the key properties of bis[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methanone?
bis[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methanone has a molecular weight of 518.46 g/mol, XLogP of 7.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methanone is sourced from PubChem (CID 175267709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).