1-(1,1-difluoroethyl)-4-(2-phenylethynyl)dibenzofuran

C22H14F2O — CID 178015998

IUPAC1-(1,1-difluoroethyl)-4-(2-phenylethynyl)dibenzofuran
SMILESCC(F)(F)c1ccc(C#Cc2ccccc2)c2oc3ccccc3c12
InChIInChI=1S/C22H14F2O/c1-22(23,24)18-14-13-16(12-11-15-7-3-2-4-8-15)21-20(18)17-9-5-6-10-19(17)25-21/h2-10,13-14H,1H3
InChIKeyJAOYNHXWGCIPDE-UHFFFAOYSA-N
MW332.35 g/mol
LogP6.10
Rot. Bonds1

About 1-(1,1-difluoroethyl)-4-(2-phenylethynyl)dibenzofuran

1-(1,1-difluoroethyl)-4-(2-phenylethynyl)dibenzofuran (PubChem CID 178015998) has the molecular formula C22H14F2O and a molecular weight of 332.35 g/mol. Its IUPAC name is 1-(1,1-difluoroethyl)-4-(2-phenylethynyl)dibenzofuran.

Molecular Properties

Compound Name1-(1,1-difluoroethyl)-4-(2-phenylethynyl)dibenzofuran
PubChem CID178015998
Molecular FormulaC22H14F2O
Molecular Weight332.35 g/mol
Exact Mass332.10
IUPAC Name1-(1,1-difluoroethyl)-4-(2-phenylethynyl)dibenzofuran
SMILESCC(F)(F)c1ccc(C#Cc2ccccc2)c2oc3ccccc3c12
InChIInChI=1S/C22H14F2O/c1-22(23,24)18-14-13-16(12-11-15-7-3-2-4-8-15)21-20(18)17-9-5-6-10-19(17)25-21/h2-10,13-14H,1H3
InChIKeyJAOYNHXWGCIPDE-UHFFFAOYSA-N
XLogP6.10
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.35
LogP ≤ 56.10
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

4-tert-butyl-2-methyl-[1]benzofuro[2,3-d]pyrimidine
CID 130258482
[(4-bromodibenzofuran-1-yl)-difluoromethyl]phosphonic acid
CID 177375815
1-tert-butyldibenzofuran
CID 59078665
2,3-dimethyl-[1]benzofuro[3,2-c]chromen-6-one
CID 102369758
2,8-bis(2-phenylethynyl)dibenzofuran
CID 5038015
2-(2-phenylethynyl)-1-benzofuran-3-carbonitrile
CID 155668194
2-phenyl-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1-benzofuran
CID 138393025
1-methoxydibenzofuran-2-carbonitrile
CID 140513066
2-(4-tert-butylphenyl)-12-(2-phenylphenyl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 171053112
11,23-dimethyl-9,21-dioxahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaene
CID 144608278
2-[2-(2-phenylethynyl)phenyl]propan-2-ol
CID 168864374
methylsulfanylmethane;2-phenylethynylbenzene
CID 166709013

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluoroethyl)-4-(2-phenylethynyl)dibenzofuran?
The IUPAC name of 1-(1,1-difluoroethyl)-4-(2-phenylethynyl)dibenzofuran (CID 178015998) is 1-(1,1-difluoroethyl)-4-(2-phenylethynyl)dibenzofuran.
What is the SMILES notation for 1-(1,1-difluoroethyl)-4-(2-phenylethynyl)dibenzofuran?
The canonical SMILES for 1-(1,1-difluoroethyl)-4-(2-phenylethynyl)dibenzofuran is CC(F)(F)c1ccc(C#Cc2ccccc2)c2oc3ccccc3c12.
What is the InChIKey of 1-(1,1-difluoroethyl)-4-(2-phenylethynyl)dibenzofuran?
The InChIKey is JAOYNHXWGCIPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F2O/c1-22(23,24)18-14-13-16(12-11-15-7-3-2-4-8-15)21-20(18)17-9-5-6-10-19(17)25-21/h2-10,13-14H,1H3.
What are the key properties of 1-(1,1-difluoroethyl)-4-(2-phenylethynyl)dibenzofuran?
1-(1,1-difluoroethyl)-4-(2-phenylethynyl)dibenzofuran has a molecular weight of 332.35 g/mol, XLogP of 6.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoroethyl)-4-(2-phenylethynyl)dibenzofuran is sourced from PubChem (CID 178015998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).