2-bromo-4-(2,3-dimethylphenoxy)-3-fluorobenzonitrile

C15H11BrFNO — CID 107534253

IUPAC2-bromo-4-(2,3-dimethylphenoxy)-3-fluorobenzonitrile
SMILESCc1cccc(Oc2ccc(C#N)c(Br)c2F)c1C
InChIInChI=1S/C15H11BrFNO/c1-9-4-3-5-12(10(9)2)19-13-7-6-11(8-18)14(16)15(13)17/h3-7H,1-2H3
InChIKeyMHQGEWOBKUUFHX-UHFFFAOYSA-N
MW320.16 g/mol
LogP4.87
Rot. Bonds2

About 2-bromo-4-(2,3-dimethylphenoxy)-3-fluorobenzonitrile

2-bromo-4-(2,3-dimethylphenoxy)-3-fluorobenzonitrile (PubChem CID 107534253) has the molecular formula C15H11BrFNO and a molecular weight of 320.16 g/mol. Its IUPAC name is 2-bromo-4-(2,3-dimethylphenoxy)-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-bromo-4-(2,3-dimethylphenoxy)-3-fluorobenzonitrile
PubChem CID107534253
Molecular FormulaC15H11BrFNO
Molecular Weight320.16 g/mol
Exact Mass319.00
IUPAC Name2-bromo-4-(2,3-dimethylphenoxy)-3-fluorobenzonitrile
SMILESCc1cccc(Oc2ccc(C#N)c(Br)c2F)c1C
InChIInChI=1S/C15H11BrFNO/c1-9-4-3-5-12(10(9)2)19-13-7-6-11(8-18)14(16)15(13)17/h3-7H,1-2H3
InChIKeyMHQGEWOBKUUFHX-UHFFFAOYSA-N
XLogP4.87
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.16
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-2-(2,3-dimethylphenoxy)benzonitrile
CID 63511378
2-bromo-4-(3-tert-butylphenoxy)-3-fluorobenzonitrile
CID 107534322
4-(2,3-dimethylphenoxy)-3-fluorobenzonitrile
CID 43657436
3-bromo-4-(2-fluoro-3-methylphenoxy)benzonitrile
CID 107658057
2-bromo-4-(4-bromo-2,5-dichlorophenoxy)-3-fluorobenzonitrile
CID 107657981
4-(3-bromo-4-cyano-2-fluorophenoxy)-2-methylbenzoic acid
CID 107672641
4-(4-amino-2-chlorophenoxy)-2-bromo-3-fluorobenzonitrile
CID 107537476
4-(2-fluoro-3-methylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 107658030
2-bromo-3-fluoro-4-(4-nitrophenoxy)benzonitrile
CID 107534343
2-bromo-4-(2-chloro-5-nitrophenoxy)-3-fluorobenzonitrile
CID 107534388
2-bromo-4-(3-chloro-2-methylanilino)-3-fluorobenzonitrile
CID 107533030
2-bromo-4-(2,2-difluoroethoxy)-3-fluorobenzonitrile
CID 107534426

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2,3-dimethylphenoxy)-3-fluorobenzonitrile?
The IUPAC name of 2-bromo-4-(2,3-dimethylphenoxy)-3-fluorobenzonitrile (CID 107534253) is 2-bromo-4-(2,3-dimethylphenoxy)-3-fluorobenzonitrile.
What is the SMILES notation for 2-bromo-4-(2,3-dimethylphenoxy)-3-fluorobenzonitrile?
The canonical SMILES for 2-bromo-4-(2,3-dimethylphenoxy)-3-fluorobenzonitrile is Cc1cccc(Oc2ccc(C#N)c(Br)c2F)c1C.
What is the InChIKey of 2-bromo-4-(2,3-dimethylphenoxy)-3-fluorobenzonitrile?
The InChIKey is MHQGEWOBKUUFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFNO/c1-9-4-3-5-12(10(9)2)19-13-7-6-11(8-18)14(16)15(13)17/h3-7H,1-2H3.
What are the key properties of 2-bromo-4-(2,3-dimethylphenoxy)-3-fluorobenzonitrile?
2-bromo-4-(2,3-dimethylphenoxy)-3-fluorobenzonitrile has a molecular weight of 320.16 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2,3-dimethylphenoxy)-3-fluorobenzonitrile is sourced from PubChem (CID 107534253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).