2-[4-(bromomethyl)-2-methylphenoxy]-6-fluorobenzonitrile

C15H11BrFNO — CID 107087791

IUPAC2-[4-(bromomethyl)-2-methylphenoxy]-6-fluorobenzonitrile
SMILESCc1cc(CBr)ccc1Oc1cccc(F)c1C#N
InChIInChI=1S/C15H11BrFNO/c1-10-7-11(8-16)5-6-14(10)19-15-4-2-3-13(17)12(15)9-18/h2-7H,8H2,1H3
InChIKeyZLNFJRCZENZOAB-UHFFFAOYSA-N
MW320.16 g/mol
LogP4.69
Rot. Bonds3

About 2-[4-(bromomethyl)-2-methylphenoxy]-6-fluorobenzonitrile

2-[4-(bromomethyl)-2-methylphenoxy]-6-fluorobenzonitrile (PubChem CID 107087791) has the molecular formula C15H11BrFNO and a molecular weight of 320.16 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-2-methylphenoxy]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[4-(bromomethyl)-2-methylphenoxy]-6-fluorobenzonitrile
PubChem CID107087791
Molecular FormulaC15H11BrFNO
Molecular Weight320.16 g/mol
Exact Mass319.00
IUPAC Name2-[4-(bromomethyl)-2-methylphenoxy]-6-fluorobenzonitrile
SMILESCc1cc(CBr)ccc1Oc1cccc(F)c1C#N
InChIInChI=1S/C15H11BrFNO/c1-10-7-11(8-16)5-6-14(10)19-15-4-2-3-13(17)12(15)9-18/h2-7H,8H2,1H3
InChIKeyZLNFJRCZENZOAB-UHFFFAOYSA-N
XLogP4.69
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 ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(5-bromo-2-fluorophenoxy)-4-(bromomethyl)-2-methylbenzene
CID 107089318
2-(4-ethylphenoxy)-6-fluorobenzonitrile
CID 52855348
2-(4-chloro-2,6-dimethylphenoxy)-6-fluorobenzonitrile
CID 79513408
2-(2,5-dimethyl-4-nitrophenoxy)-6-fluorobenzonitrile
CID 78916032
1-[4-(bromomethyl)-2-fluorophenoxy]-4-chloro-2-methylbenzene
CID 107087281
1-[4-(2,3-difluorophenoxy)-3-methylphenyl]-N-methylmethanamine
CID 63038179
1-[4-(bromomethyl)-2-fluorophenoxy]-4-tert-butyl-2-methylbenzene
CID 107087600
2-[2-(1-aminoethyl)-4-bromophenoxy]-6-fluorobenzonitrile
CID 82975947
4-(chloromethyl)-1-(2-fluorophenoxy)-2-methylbenzene
CID 63565705
4-(2-fluorophenoxy)-3-methylbenzonitrile
CID 54934331
2-fluoro-6-(2-fluoro-4-formylphenoxy)benzonitrile
CID 43609110
2-(2-amino-6-methylphenoxy)-6-fluorobenzonitrile
CID 113333829

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-2-methylphenoxy]-6-fluorobenzonitrile?
The IUPAC name of 2-[4-(bromomethyl)-2-methylphenoxy]-6-fluorobenzonitrile (CID 107087791) is 2-[4-(bromomethyl)-2-methylphenoxy]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[4-(bromomethyl)-2-methylphenoxy]-6-fluorobenzonitrile?
The canonical SMILES for 2-[4-(bromomethyl)-2-methylphenoxy]-6-fluorobenzonitrile is Cc1cc(CBr)ccc1Oc1cccc(F)c1C#N.
What is the InChIKey of 2-[4-(bromomethyl)-2-methylphenoxy]-6-fluorobenzonitrile?
The InChIKey is ZLNFJRCZENZOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFNO/c1-10-7-11(8-16)5-6-14(10)19-15-4-2-3-13(17)12(15)9-18/h2-7H,8H2,1H3.
What are the key properties of 2-[4-(bromomethyl)-2-methylphenoxy]-6-fluorobenzonitrile?
2-[4-(bromomethyl)-2-methylphenoxy]-6-fluorobenzonitrile has a molecular weight of 320.16 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)-2-methylphenoxy]-6-fluorobenzonitrile is sourced from PubChem (CID 107087791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).