4-(3,4-dichlorophenoxy)-3-fluorobenzonitrile

C13H6Cl2FNO — CID 54897766

IUPAC4-(3,4-dichlorophenoxy)-3-fluorobenzonitrile
SMILESN#Cc1ccc(Oc2ccc(Cl)c(Cl)c2)c(F)c1
InChIInChI=1S/C13H6Cl2FNO/c14-10-3-2-9(6-11(10)15)18-13-4-1-8(7-17)5-12(13)16/h1-6H
InChIKeyCQJOKIALRROPAO-UHFFFAOYSA-N
MW282.10 g/mol
LogP4.80
Rot. Bonds2

About 4-(3,4-dichlorophenoxy)-3-fluorobenzonitrile

4-(3,4-dichlorophenoxy)-3-fluorobenzonitrile (PubChem CID 54897766) has the molecular formula C13H6Cl2FNO and a molecular weight of 282.10 g/mol. Its IUPAC name is 4-(3,4-dichlorophenoxy)-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(3,4-dichlorophenoxy)-3-fluorobenzonitrile
PubChem CID54897766
Molecular FormulaC13H6Cl2FNO
Molecular Weight282.10 g/mol
Exact Mass280.98
IUPAC Name4-(3,4-dichlorophenoxy)-3-fluorobenzonitrile
SMILESN#Cc1ccc(Oc2ccc(Cl)c(Cl)c2)c(F)c1
InChIInChI=1S/C13H6Cl2FNO/c14-10-3-2-9(6-11(10)15)18-13-4-1-8(7-17)5-12(13)16/h1-6H
InChIKeyCQJOKIALRROPAO-UHFFFAOYSA-N
XLogP4.80
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.10
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-chloro-4-cyanophenoxy)-3-fluorobenzonitrile
CID 107664801
4-[3-chloro-4-[1-(methylamino)ethyl]phenoxy]-3-fluorobenzonitrile
CID 107665547
4-(3,4-diaminophenoxy)-3-fluorobenzonitrile
CID 107670075
3-fluoro-4-[(2-fluoro-4-pyridinyl)oxy]benzonitrile
CID 107664694
4-(2-chloro-4-fluorophenoxy)-3-fluorobenzonitrile
CID 54880085
5-chloro-2-(3,4-dichlorophenoxy)benzonitrile
CID 514871
4-[4-(cyanomethyl)phenoxy]-3-fluorobenzonitrile
CID 43657432
4-(4-bromo-2-chlorophenoxy)-3-fluorobenzonitrile
CID 43657480
4-[4-(2-aminoethyl)phenoxy]-3-fluorobenzonitrile
CID 65362371
3-fluoro-4-(3-methyl-4-propan-2-ylphenoxy)benzonitrile
CID 43657439
4-[(5-amino-3-chloro-2-pyridinyl)oxy]-3-fluorobenzonitrile
CID 114046415
[4-(3,4-dichlorophenoxy)-3-fluorophenyl]methanol
CID 54898336

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenoxy)-3-fluorobenzonitrile?
The IUPAC name of 4-(3,4-dichlorophenoxy)-3-fluorobenzonitrile (CID 54897766) is 4-(3,4-dichlorophenoxy)-3-fluorobenzonitrile.
What is the SMILES notation for 4-(3,4-dichlorophenoxy)-3-fluorobenzonitrile?
The canonical SMILES for 4-(3,4-dichlorophenoxy)-3-fluorobenzonitrile is N#Cc1ccc(Oc2ccc(Cl)c(Cl)c2)c(F)c1.
What is the InChIKey of 4-(3,4-dichlorophenoxy)-3-fluorobenzonitrile?
The InChIKey is CQJOKIALRROPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2FNO/c14-10-3-2-9(6-11(10)15)18-13-4-1-8(7-17)5-12(13)16/h1-6H.
What are the key properties of 4-(3,4-dichlorophenoxy)-3-fluorobenzonitrile?
4-(3,4-dichlorophenoxy)-3-fluorobenzonitrile has a molecular weight of 282.10 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenoxy)-3-fluorobenzonitrile is sourced from PubChem (CID 54897766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).