3,6-difluoro-4-methoxy-5-phenoxybenzene-1,2-dicarbonitrile

C15H8F2N2O2 — CID 139615505

IUPAC3,6-difluoro-4-methoxy-5-phenoxybenzene-1,2-dicarbonitrile
SMILESCOc1c(F)c(C#N)c(C#N)c(F)c1Oc1ccccc1
InChIInChI=1S/C15H8F2N2O2/c1-20-14-12(16)10(7-18)11(8-19)13(17)15(14)21-9-5-3-2-4-6-9/h2-6H,1H3
InChIKeyQJJDWLLJQNYVDM-UHFFFAOYSA-N
MW286.24 g/mol
LogP3.51
Rot. Bonds3

About 3,6-difluoro-4-methoxy-5-phenoxybenzene-1,2-dicarbonitrile

3,6-difluoro-4-methoxy-5-phenoxybenzene-1,2-dicarbonitrile (PubChem CID 139615505) has the molecular formula C15H8F2N2O2 and a molecular weight of 286.24 g/mol. Its IUPAC name is 3,6-difluoro-4-methoxy-5-phenoxybenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3,6-difluoro-4-methoxy-5-phenoxybenzene-1,2-dicarbonitrile
PubChem CID139615505
Molecular FormulaC15H8F2N2O2
Molecular Weight286.24 g/mol
Exact Mass286.06
IUPAC Name3,6-difluoro-4-methoxy-5-phenoxybenzene-1,2-dicarbonitrile
SMILESCOc1c(F)c(C#N)c(C#N)c(F)c1Oc1ccccc1
InChIInChI=1S/C15H8F2N2O2/c1-20-14-12(16)10(7-18)11(8-19)13(17)15(14)21-9-5-3-2-4-6-9/h2-6H,1H3
InChIKeyQJJDWLLJQNYVDM-UHFFFAOYSA-N
XLogP3.51
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-anilino-3,6-difluoro-5-methoxybenzene-1,2-dicarbonitrile
CID 139814017
3,6-difluoro-4-methoxy-5-phenylsulfanylbenzene-1,2-dicarbonitrile
CID 139615522
1,2,3,4,5-pentamethoxy-6-phenoxybenzene
CID 91516072
ethane;4-fluoro-2-phenoxy-5-phenylbenzene-1,3-dicarbonitrile
CID 144713868
1,2,4,5-tetrafluoro-3,6-diphenoxybenzene
CID 679714
2-amino-4-fluoro-3-methoxy-6-methyl-5-phenylbenzonitrile
CID 86097441
4-anilino-3,6-difluoro-5-(4-methoxyanilino)benzene-1,2-dicarbonitrile
CID 139814018
2,6-diphenoxybenzonitrile
CID 71353957
2,4-diamino-5,8-difluoro-7-phenoxyquinazoline-6-carbonitrile
CID 25226404
1,2,4,5-tetrafluoro-3-(4-methoxyphenyl)-6-phenoxybenzene
CID 178069232
2-(3,4-dicyano-2,5-difluoro-6-methoxyphenyl)acetic acid
CID 139844769
3-methoxy-4-methyl-5-phenoxypyridine-2-carbonitrile
CID 162731517

Frequently Asked Questions

What is the IUPAC name of 3,6-difluoro-4-methoxy-5-phenoxybenzene-1,2-dicarbonitrile?
The IUPAC name of 3,6-difluoro-4-methoxy-5-phenoxybenzene-1,2-dicarbonitrile (CID 139615505) is 3,6-difluoro-4-methoxy-5-phenoxybenzene-1,2-dicarbonitrile.
What is the SMILES notation for 3,6-difluoro-4-methoxy-5-phenoxybenzene-1,2-dicarbonitrile?
The canonical SMILES for 3,6-difluoro-4-methoxy-5-phenoxybenzene-1,2-dicarbonitrile is COc1c(F)c(C#N)c(C#N)c(F)c1Oc1ccccc1.
What is the InChIKey of 3,6-difluoro-4-methoxy-5-phenoxybenzene-1,2-dicarbonitrile?
The InChIKey is QJJDWLLJQNYVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F2N2O2/c1-20-14-12(16)10(7-18)11(8-19)13(17)15(14)21-9-5-3-2-4-6-9/h2-6H,1H3.
What are the key properties of 3,6-difluoro-4-methoxy-5-phenoxybenzene-1,2-dicarbonitrile?
3,6-difluoro-4-methoxy-5-phenoxybenzene-1,2-dicarbonitrile has a molecular weight of 286.24 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-difluoro-4-methoxy-5-phenoxybenzene-1,2-dicarbonitrile is sourced from PubChem (CID 139615505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).