3-(4-chloro-3,5-dimethylphenoxy)-5-fluorobenzonitrile

C15H11ClFNO — CID 102817962

IUPAC3-(4-chloro-3,5-dimethylphenoxy)-5-fluorobenzonitrile
SMILESCc1cc(Oc2cc(F)cc(C#N)c2)cc(C)c1Cl
InChIInChI=1S/C15H11ClFNO/c1-9-3-13(4-10(2)15(9)16)19-14-6-11(8-18)5-12(17)7-14/h3-7H,1-2H3
InChIKeyXABLWYWZDRQERF-UHFFFAOYSA-N
MW275.71 g/mol
LogP4.76
Rot. Bonds2

About 3-(4-chloro-3,5-dimethylphenoxy)-5-fluorobenzonitrile

3-(4-chloro-3,5-dimethylphenoxy)-5-fluorobenzonitrile (PubChem CID 102817962) has the molecular formula C15H11ClFNO and a molecular weight of 275.71 g/mol. Its IUPAC name is 3-(4-chloro-3,5-dimethylphenoxy)-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-(4-chloro-3,5-dimethylphenoxy)-5-fluorobenzonitrile
PubChem CID102817962
Molecular FormulaC15H11ClFNO
Molecular Weight275.71 g/mol
Exact Mass275.05
IUPAC Name3-(4-chloro-3,5-dimethylphenoxy)-5-fluorobenzonitrile
SMILESCc1cc(Oc2cc(F)cc(C#N)c2)cc(C)c1Cl
InChIInChI=1S/C15H11ClFNO/c1-9-3-13(4-10(2)15(9)16)19-14-6-11(8-18)5-12(17)7-14/h3-7H,1-2H3
InChIKeyXABLWYWZDRQERF-UHFFFAOYSA-N
XLogP4.76
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.71
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,5-dimethylphenoxy)-5-fluorobenzonitrile
CID 102817820
3-(3-chloro-4-fluorophenoxy)-5-fluorobenzonitrile
CID 102818128
3-fluoro-5-(2-fluoro-5-methylphenoxy)benzonitrile
CID 102818151
3-(3-chloro-2-fluorophenoxy)-5-fluorobenzonitrile
CID 102818270
3-[3-(dimethylamino)phenoxy]-5-fluorobenzonitrile
CID 102818047
2-chloro-5-(3-fluoro-5-nitrophenoxy)-1,3-dimethylbenzene
CID 80751937
3-fluoro-5-[(2-methyl-3-pyridinyl)oxy]benzonitrile
CID 102818187
3-(2,6-dichloro-4-nitrophenoxy)-5-fluorobenzonitrile
CID 102818074
4-(3,5-difluorophenoxy)-3,5-difluorobenzonitrile
CID 81283851
3-chloro-5-(6-chloro-2-fluoro-3-methylphenoxy)benzonitrile
CID 59451640
3-fluoro-5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)benzonitrile
CID 102818056
3-(1-cyanoethoxy)-5-fluorobenzonitrile
CID 130568484

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3,5-dimethylphenoxy)-5-fluorobenzonitrile?
The IUPAC name of 3-(4-chloro-3,5-dimethylphenoxy)-5-fluorobenzonitrile (CID 102817962) is 3-(4-chloro-3,5-dimethylphenoxy)-5-fluorobenzonitrile.
What is the SMILES notation for 3-(4-chloro-3,5-dimethylphenoxy)-5-fluorobenzonitrile?
The canonical SMILES for 3-(4-chloro-3,5-dimethylphenoxy)-5-fluorobenzonitrile is Cc1cc(Oc2cc(F)cc(C#N)c2)cc(C)c1Cl.
What is the InChIKey of 3-(4-chloro-3,5-dimethylphenoxy)-5-fluorobenzonitrile?
The InChIKey is XABLWYWZDRQERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFNO/c1-9-3-13(4-10(2)15(9)16)19-14-6-11(8-18)5-12(17)7-14/h3-7H,1-2H3.
What are the key properties of 3-(4-chloro-3,5-dimethylphenoxy)-5-fluorobenzonitrile?
3-(4-chloro-3,5-dimethylphenoxy)-5-fluorobenzonitrile has a molecular weight of 275.71 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3,5-dimethylphenoxy)-5-fluorobenzonitrile is sourced from PubChem (CID 102817962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).