ethane;4-fluoro-2-phenoxy-5-phenylbenzene-1,3-dicarbonitrile

C22H17FN2O — CID 144713868

IUPACethane;4-fluoro-2-phenoxy-5-phenylbenzene-1,3-dicarbonitrile
SMILESCC.N#Cc1cc(-c2ccccc2)c(F)c(C#N)c1Oc1ccccc1
InChIInChI=1S/C20H11FN2O.C2H6/c21-19-17(14-7-3-1-4-8-14)11-15(12-22)20(18(19)13-23)24-16-9-5-2-6-10-16;1-2/h1-11H;1-2H3
InChIKeyQYFOGYDSIHUMBN-UHFFFAOYSA-N
MW344.39 g/mol
LogP6.05
Rot. Bonds3

About ethane;4-fluoro-2-phenoxy-5-phenylbenzene-1,3-dicarbonitrile

ethane;4-fluoro-2-phenoxy-5-phenylbenzene-1,3-dicarbonitrile (PubChem CID 144713868) has the molecular formula C22H17FN2O and a molecular weight of 344.39 g/mol. Its IUPAC name is ethane;4-fluoro-2-phenoxy-5-phenylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Nameethane;4-fluoro-2-phenoxy-5-phenylbenzene-1,3-dicarbonitrile
PubChem CID144713868
Molecular FormulaC22H17FN2O
Molecular Weight344.39 g/mol
Exact Mass344.13
IUPAC Nameethane;4-fluoro-2-phenoxy-5-phenylbenzene-1,3-dicarbonitrile
SMILESCC.N#Cc1cc(-c2ccccc2)c(F)c(C#N)c1Oc1ccccc1
InChIInChI=1S/C20H11FN2O.C2H6/c21-19-17(14-7-3-1-4-8-14)11-15(12-22)20(18(19)13-23)24-16-9-5-2-6-10-16;1-2/h1-11H;1-2H3
InChIKeyQYFOGYDSIHUMBN-UHFFFAOYSA-N
XLogP6.05
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.39
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,6-difluoro-4-methoxy-5-phenoxybenzene-1,2-dicarbonitrile
CID 139615505
3-phenoxy-4-(3-sulfanylphenyl)benzene-1,2-dicarbonitrile
CID 54418366
5-(2,6-diphenylphenyl)-2-fluorobenzene-1,3-dicarbonitrile;ethane
CID 144713854
2-methoxy-3-phenylbenzonitrile
CID 91276072
1,2,4,5-tetrafluoro-3,6-diphenoxybenzene
CID 679714
4,5-diphenoxybenzene-1,2-dicarbonitrile
CID 680327
3,6-diphenylbenzene-1,2-dicarbonitrile
CID 10945840
4,6-bis(3,5-diphenylphenyl)-2,5-difluorobenzene-1,3-dicarbonitrile
CID 139575662
2,4-diamino-5,8-difluoro-7-phenoxyquinazoline-6-carbonitrile
CID 25226404
2-phenoxy-3-(trifluoromethyl)benzonitrile
CID 145473264
4-(4-phenylphenoxy)benzene-1,2-dicarbonitrile
CID 746627
2-methyl-5-phenoxybenzonitrile
CID 156815306

Frequently Asked Questions

What is the IUPAC name of ethane;4-fluoro-2-phenoxy-5-phenylbenzene-1,3-dicarbonitrile?
The IUPAC name of ethane;4-fluoro-2-phenoxy-5-phenylbenzene-1,3-dicarbonitrile (CID 144713868) is ethane;4-fluoro-2-phenoxy-5-phenylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for ethane;4-fluoro-2-phenoxy-5-phenylbenzene-1,3-dicarbonitrile?
The canonical SMILES for ethane;4-fluoro-2-phenoxy-5-phenylbenzene-1,3-dicarbonitrile is CC.N#Cc1cc(-c2ccccc2)c(F)c(C#N)c1Oc1ccccc1.
What is the InChIKey of ethane;4-fluoro-2-phenoxy-5-phenylbenzene-1,3-dicarbonitrile?
The InChIKey is QYFOGYDSIHUMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11FN2O.C2H6/c21-19-17(14-7-3-1-4-8-14)11-15(12-22)20(18(19)13-23)24-16-9-5-2-6-10-16;1-2/h1-11H;1-2H3.
What are the key properties of ethane;4-fluoro-2-phenoxy-5-phenylbenzene-1,3-dicarbonitrile?
ethane;4-fluoro-2-phenoxy-5-phenylbenzene-1,3-dicarbonitrile has a molecular weight of 344.39 g/mol, XLogP of 6.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-fluoro-2-phenoxy-5-phenylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 144713868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).