3-[(2-bromo-3-fluorophenyl)methoxy]-4-methylbenzonitrile

C15H11BrFNO — CID 107660168

IUPAC3-[(2-bromo-3-fluorophenyl)methoxy]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1OCc1cccc(F)c1Br
InChIInChI=1S/C15H11BrFNO/c1-10-5-6-11(8-18)7-14(10)19-9-12-3-2-4-13(17)15(12)16/h2-7H,9H2,1H3
InChIKeyFDFJNPKRXUGSTQ-UHFFFAOYSA-N
MW320.16 g/mol
LogP4.35
Rot. Bonds3

About 3-[(2-bromo-3-fluorophenyl)methoxy]-4-methylbenzonitrile

3-[(2-bromo-3-fluorophenyl)methoxy]-4-methylbenzonitrile (PubChem CID 107660168) has the molecular formula C15H11BrFNO and a molecular weight of 320.16 g/mol. Its IUPAC name is 3-[(2-bromo-3-fluorophenyl)methoxy]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[(2-bromo-3-fluorophenyl)methoxy]-4-methylbenzonitrile
PubChem CID107660168
Molecular FormulaC15H11BrFNO
Molecular Weight320.16 g/mol
Exact Mass319.00
IUPAC Name3-[(2-bromo-3-fluorophenyl)methoxy]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1OCc1cccc(F)c1Br
InChIInChI=1S/C15H11BrFNO/c1-10-5-6-11(8-18)7-14(10)19-9-12-3-2-4-13(17)15(12)16/h2-7H,9H2,1H3
InChIKeyFDFJNPKRXUGSTQ-UHFFFAOYSA-N
XLogP4.35
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.16
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-fluorophenyl)methoxy]-4-methylbenzonitrile
CID 103760064
4-[(2,3-difluorophenyl)methoxy]-3-methoxybenzonitrile
CID 43231298
3-[(2-cyano-5-fluorophenyl)methoxy]-4-methylbenzonitrile
CID 103760048
3-[(2-amino-4-fluorophenyl)methoxy]-4-methylbenzonitrile
CID 107655617
4-amino-3-[(2-fluorophenyl)methoxy]benzonitrile
CID 113444327
1-[(5-bromo-2-methylphenoxy)methyl]-2-chloro-3-fluorobenzene
CID 107284217
2-bromo-3-[(5-fluoro-2-methylphenoxy)methyl]aniline
CID 114048616
4-methyl-3-[(2-nitrophenyl)methoxy]benzonitrile
CID 103760077
4-[(2,6-dimethylphenyl)methoxy]-3-fluorobenzonitrile
CID 103792189
3-[(5-bromo-2-methylphenoxy)methyl]-4-methoxybenzonitrile
CID 107283826
3-chloro-4-[(2,3-difluorophenyl)methoxy]benzonitrile
CID 60695071
3-[(3-fluoro-4-methoxyphenyl)methoxy]-4-methylbenzonitrile
CID 103760137

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-3-fluorophenyl)methoxy]-4-methylbenzonitrile?
The IUPAC name of 3-[(2-bromo-3-fluorophenyl)methoxy]-4-methylbenzonitrile (CID 107660168) is 3-[(2-bromo-3-fluorophenyl)methoxy]-4-methylbenzonitrile.
What is the SMILES notation for 3-[(2-bromo-3-fluorophenyl)methoxy]-4-methylbenzonitrile?
The canonical SMILES for 3-[(2-bromo-3-fluorophenyl)methoxy]-4-methylbenzonitrile is Cc1ccc(C#N)cc1OCc1cccc(F)c1Br.
What is the InChIKey of 3-[(2-bromo-3-fluorophenyl)methoxy]-4-methylbenzonitrile?
The InChIKey is FDFJNPKRXUGSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFNO/c1-10-5-6-11(8-18)7-14(10)19-9-12-3-2-4-13(17)15(12)16/h2-7H,9H2,1H3.
What are the key properties of 3-[(2-bromo-3-fluorophenyl)methoxy]-4-methylbenzonitrile?
3-[(2-bromo-3-fluorophenyl)methoxy]-4-methylbenzonitrile has a molecular weight of 320.16 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-3-fluorophenyl)methoxy]-4-methylbenzonitrile is sourced from PubChem (CID 107660168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).