5-[(4-bromo-2-methylphenoxy)methyl]-2-fluorobenzonitrile

C15H11BrFNO — CID 107881454

IUPAC5-[(4-bromo-2-methylphenoxy)methyl]-2-fluorobenzonitrile
SMILESCc1cc(Br)ccc1OCc1ccc(F)c(C#N)c1
InChIInChI=1S/C15H11BrFNO/c1-10-6-13(16)3-5-15(10)19-9-11-2-4-14(17)12(7-11)8-18/h2-7H,9H2,1H3
InChIKeyHENNLQZKAPYKJM-UHFFFAOYSA-N
MW320.16 g/mol
LogP4.35
Rot. Bonds3

About 5-[(4-bromo-2-methylphenoxy)methyl]-2-fluorobenzonitrile

5-[(4-bromo-2-methylphenoxy)methyl]-2-fluorobenzonitrile (PubChem CID 107881454) has the molecular formula C15H11BrFNO and a molecular weight of 320.16 g/mol. Its IUPAC name is 5-[(4-bromo-2-methylphenoxy)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(4-bromo-2-methylphenoxy)methyl]-2-fluorobenzonitrile
PubChem CID107881454
Molecular FormulaC15H11BrFNO
Molecular Weight320.16 g/mol
Exact Mass319.00
IUPAC Name5-[(4-bromo-2-methylphenoxy)methyl]-2-fluorobenzonitrile
SMILESCc1cc(Br)ccc1OCc1ccc(F)c(C#N)c1
InChIInChI=1S/C15H11BrFNO/c1-10-6-13(16)3-5-15(10)19-9-11-2-4-14(17)12(7-11)8-18/h2-7H,9H2,1H3
InChIKeyHENNLQZKAPYKJM-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

5-[(5-chloro-2-methylphenoxy)methyl]-2-fluorobenzonitrile
CID 114012400
5-[(2,5-dimethylphenoxy)methyl]-2-fluorobenzonitrile
CID 103758788
2-fluoro-5-[(2-fluoro-5-methylphenoxy)methyl]benzonitrile
CID 103758922
5-[(2-amino-4-methylphenoxy)methyl]-2-fluorobenzonitrile
CID 107878012
5-[(4-cyano-2-fluorophenoxy)methyl]-2-fluorobenzonitrile
CID 103793487
5-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-2-fluorobenzonitrile
CID 107882586
5-[(5-chloro-2-cyanophenoxy)methyl]-2-fluorobenzonitrile
CID 103768202
5-[[2-(1-aminoethyl)-4-methylphenoxy]methyl]-2-fluorobenzonitrile
CID 107878947
4-[(5-bromo-2-methylphenoxy)methyl]-2-methoxybenzonitrile
CID 107283816
2-fluoro-5-[(2-fluoro-3-pyridinyl)oxymethyl]benzonitrile
CID 107889224
5-bromo-2-[(3,4-dimethoxyphenyl)methoxy]benzonitrile
CID 80698460
2-fluoro-5-[[4-fluoro-2-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 107882495

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-2-methylphenoxy)methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(4-bromo-2-methylphenoxy)methyl]-2-fluorobenzonitrile (CID 107881454) is 5-[(4-bromo-2-methylphenoxy)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(4-bromo-2-methylphenoxy)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(4-bromo-2-methylphenoxy)methyl]-2-fluorobenzonitrile is Cc1cc(Br)ccc1OCc1ccc(F)c(C#N)c1.
What is the InChIKey of 5-[(4-bromo-2-methylphenoxy)methyl]-2-fluorobenzonitrile?
The InChIKey is HENNLQZKAPYKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFNO/c1-10-6-13(16)3-5-15(10)19-9-11-2-4-14(17)12(7-11)8-18/h2-7H,9H2,1H3.
What are the key properties of 5-[(4-bromo-2-methylphenoxy)methyl]-2-fluorobenzonitrile?
5-[(4-bromo-2-methylphenoxy)methyl]-2-fluorobenzonitrile 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 5-[(4-bromo-2-methylphenoxy)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107881454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).