3-[3-(dimethylamino)phenoxy]-5-fluorobenzonitrile

C15H13FN2O — CID 102818047

IUPAC3-[3-(dimethylamino)phenoxy]-5-fluorobenzonitrile
SMILESCN(C)c1cccc(Oc2cc(F)cc(C#N)c2)c1
InChIInChI=1S/C15H13FN2O/c1-18(2)13-4-3-5-14(9-13)19-15-7-11(10-17)6-12(16)8-15/h3-9H,1-2H3
InChIKeyCWKXPYYVVNWAPL-UHFFFAOYSA-N
MW256.28 g/mol
LogP3.56
Rot. Bonds3

About 3-[3-(dimethylamino)phenoxy]-5-fluorobenzonitrile

3-[3-(dimethylamino)phenoxy]-5-fluorobenzonitrile (PubChem CID 102818047) has the molecular formula C15H13FN2O and a molecular weight of 256.28 g/mol. Its IUPAC name is 3-[3-(dimethylamino)phenoxy]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[3-(dimethylamino)phenoxy]-5-fluorobenzonitrile
PubChem CID102818047
Molecular FormulaC15H13FN2O
Molecular Weight256.28 g/mol
Exact Mass256.10
IUPAC Name3-[3-(dimethylamino)phenoxy]-5-fluorobenzonitrile
SMILESCN(C)c1cccc(Oc2cc(F)cc(C#N)c2)c1
InChIInChI=1S/C15H13FN2O/c1-18(2)13-4-3-5-14(9-13)19-15-7-11(10-17)6-12(16)8-15/h3-9H,1-2H3
InChIKeyCWKXPYYVVNWAPL-UHFFFAOYSA-N
XLogP3.56
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(dimethylamino)phenoxy]benzonitrile
CID 102818049
3-fluoro-5-(3-nitrophenoxy)benzonitrile
CID 102818009
3-[3-(2-aminoethyl)-5-fluorophenoxy]-N,N-dimethylaniline
CID 106533464
3-(3,5-dimethylphenoxy)-5-fluorobenzonitrile
CID 102817820
2-[3-(dimethylamino)phenoxy]-6-fluorobenzonitrile
CID 79512940
3-(3-methoxyphenoxy)-N,N-dimethylaniline
CID 138490404
3-(3-chloro-4-fluorophenoxy)-5-fluorobenzonitrile
CID 102818128
5-amino-6-[3-(dimethylamino)phenoxy]pyridine-3-carbonitrile
CID 103469680
3-(4-chloro-3,5-dimethylphenoxy)-5-fluorobenzonitrile
CID 102817962
3-fluoro-5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)benzonitrile
CID 102818056
3,5-difluoro-4-(3-methoxy-N-methylanilino)benzonitrile
CID 81283190
2-amino-3-[3-(dimethylamino)phenoxy]benzonitrile
CID 104717231

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)phenoxy]-5-fluorobenzonitrile?
The IUPAC name of 3-[3-(dimethylamino)phenoxy]-5-fluorobenzonitrile (CID 102818047) is 3-[3-(dimethylamino)phenoxy]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[3-(dimethylamino)phenoxy]-5-fluorobenzonitrile?
The canonical SMILES for 3-[3-(dimethylamino)phenoxy]-5-fluorobenzonitrile is CN(C)c1cccc(Oc2cc(F)cc(C#N)c2)c1.
What is the InChIKey of 3-[3-(dimethylamino)phenoxy]-5-fluorobenzonitrile?
The InChIKey is CWKXPYYVVNWAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O/c1-18(2)13-4-3-5-14(9-13)19-15-7-11(10-17)6-12(16)8-15/h3-9H,1-2H3.
What are the key properties of 3-[3-(dimethylamino)phenoxy]-5-fluorobenzonitrile?
3-[3-(dimethylamino)phenoxy]-5-fluorobenzonitrile has a molecular weight of 256.28 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)phenoxy]-5-fluorobenzonitrile is sourced from PubChem (CID 102818047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).