2-(2-bromo-4-fluorophenoxy)-6-(2,5-difluoro-4-methoxyphenyl)benzonitrile

C20H11BrF3NO2 — CID 71144893

IUPAC2-(2-bromo-4-fluorophenoxy)-6-(2,5-difluoro-4-methoxyphenyl)benzonitrile
SMILESCOc1cc(F)c(-c2cccc(Oc3ccc(F)cc3Br)c2C#N)cc1F
InChIInChI=1S/C20H11BrF3NO2/c1-26-20-9-16(23)13(8-17(20)24)12-3-2-4-18(14(12)10-25)27-19-6-5-11(22)7-15(19)21/h2-9H,1H3
InChIKeyCSMDHBBTLIDKBK-UHFFFAOYSA-N
MW434.21 g/mol
LogP6.21
Rot. Bonds4

About 2-(2-bromo-4-fluorophenoxy)-6-(2,5-difluoro-4-methoxyphenyl)benzonitrile

2-(2-bromo-4-fluorophenoxy)-6-(2,5-difluoro-4-methoxyphenyl)benzonitrile (PubChem CID 71144893) has the molecular formula C20H11BrF3NO2 and a molecular weight of 434.21 g/mol. Its IUPAC name is 2-(2-bromo-4-fluorophenoxy)-6-(2,5-difluoro-4-methoxyphenyl)benzonitrile.

Molecular Properties

Compound Name2-(2-bromo-4-fluorophenoxy)-6-(2,5-difluoro-4-methoxyphenyl)benzonitrile
PubChem CID71144893
Molecular FormulaC20H11BrF3NO2
Molecular Weight434.21 g/mol
Exact Mass432.99
IUPAC Name2-(2-bromo-4-fluorophenoxy)-6-(2,5-difluoro-4-methoxyphenyl)benzonitrile
SMILESCOc1cc(F)c(-c2cccc(Oc3ccc(F)cc3Br)c2C#N)cc1F
InChIInChI=1S/C20H11BrF3NO2/c1-26-20-9-16(23)13(8-17(20)24)12-3-2-4-18(14(12)10-25)27-19-6-5-11(22)7-15(19)21/h2-9H,1H3
InChIKeyCSMDHBBTLIDKBK-UHFFFAOYSA-N
XLogP6.21
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.21
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-(2,4-difluorophenoxy)benzonitrile
CID 82798545
2-bromo-6-(2-bromophenoxy)benzonitrile
CID 114881565
2-chloro-6-(2,4-dibromophenoxy)benzonitrile
CID 60678698
5-(2-bromo-4-fluorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile
CID 63758358
methyl 2-(2-cyano-3-fluorophenoxy)-4-fluorobenzoate
CID 67227369
2-amino-4-(3-bromo-4-methoxyphenyl)-6-(4-fluorophenyl)pyridine-3-carbonitrile
CID 3360582
3-fluoro-4-(2-methoxyphenoxy)benzonitrile
CID 43657455
2-bromo-6-(2-methoxy-5-nitrophenoxy)benzonitrile
CID 114881636
2-fluoro-6-(2-fluoro-4-formylphenoxy)benzonitrile
CID 43609110
3-bromo-4-(2-fluoro-3-methylphenoxy)benzonitrile
CID 107658057
2-[2-[(1S)-1-aminoethyl]-4-fluorophenoxy]-6-fluorobenzonitrile
CID 78938120
2-(5-bromo-2-fluoro-4-methoxyphenyl)acetonitrile
CID 84802361

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-fluorophenoxy)-6-(2,5-difluoro-4-methoxyphenyl)benzonitrile?
The IUPAC name of 2-(2-bromo-4-fluorophenoxy)-6-(2,5-difluoro-4-methoxyphenyl)benzonitrile (CID 71144893) is 2-(2-bromo-4-fluorophenoxy)-6-(2,5-difluoro-4-methoxyphenyl)benzonitrile.
What is the SMILES notation for 2-(2-bromo-4-fluorophenoxy)-6-(2,5-difluoro-4-methoxyphenyl)benzonitrile?
The canonical SMILES for 2-(2-bromo-4-fluorophenoxy)-6-(2,5-difluoro-4-methoxyphenyl)benzonitrile is COc1cc(F)c(-c2cccc(Oc3ccc(F)cc3Br)c2C#N)cc1F.
What is the InChIKey of 2-(2-bromo-4-fluorophenoxy)-6-(2,5-difluoro-4-methoxyphenyl)benzonitrile?
The InChIKey is CSMDHBBTLIDKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11BrF3NO2/c1-26-20-9-16(23)13(8-17(20)24)12-3-2-4-18(14(12)10-25)27-19-6-5-11(22)7-15(19)21/h2-9H,1H3.
What are the key properties of 2-(2-bromo-4-fluorophenoxy)-6-(2,5-difluoro-4-methoxyphenyl)benzonitrile?
2-(2-bromo-4-fluorophenoxy)-6-(2,5-difluoro-4-methoxyphenyl)benzonitrile has a molecular weight of 434.21 g/mol, XLogP of 6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-fluorophenoxy)-6-(2,5-difluoro-4-methoxyphenyl)benzonitrile is sourced from PubChem (CID 71144893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).