2-[2-(bromomethyl)-2-propylpentoxy]-6-fluorobenzonitrile

C16H21BrFNO — CID 65005746

IUPAC2-[2-(bromomethyl)-2-propylpentoxy]-6-fluorobenzonitrile
SMILESCCCC(CBr)(CCC)COc1cccc(F)c1C#N
InChIInChI=1S/C16H21BrFNO/c1-3-8-16(11-17,9-4-2)12-20-15-7-5-6-14(18)13(15)10-19/h5-7H,3-4,8-9,11-12H2,1-2H3
InChIKeyGTYMTDGWWUJFKR-UHFFFAOYSA-N
MW342.25 g/mol
LogP5.06
Rot. Bonds8

About 2-[2-(bromomethyl)-2-propylpentoxy]-6-fluorobenzonitrile

2-[2-(bromomethyl)-2-propylpentoxy]-6-fluorobenzonitrile (PubChem CID 65005746) has the molecular formula C16H21BrFNO and a molecular weight of 342.25 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-2-propylpentoxy]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[2-(bromomethyl)-2-propylpentoxy]-6-fluorobenzonitrile
PubChem CID65005746
Molecular FormulaC16H21BrFNO
Molecular Weight342.25 g/mol
Exact Mass341.08
IUPAC Name2-[2-(bromomethyl)-2-propylpentoxy]-6-fluorobenzonitrile
SMILESCCCC(CBr)(CCC)COc1cccc(F)c1C#N
InChIInChI=1S/C16H21BrFNO/c1-3-8-16(11-17,9-4-2)12-20-15-7-5-6-14(18)13(15)10-19/h5-7H,3-4,8-9,11-12H2,1-2H3
InChIKeyGTYMTDGWWUJFKR-UHFFFAOYSA-N
XLogP5.06
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.25
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-2-propylpentoxy]-6-fluorobenzonitrile?
The IUPAC name of 2-[2-(bromomethyl)-2-propylpentoxy]-6-fluorobenzonitrile (CID 65005746) is 2-[2-(bromomethyl)-2-propylpentoxy]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[2-(bromomethyl)-2-propylpentoxy]-6-fluorobenzonitrile?
The canonical SMILES for 2-[2-(bromomethyl)-2-propylpentoxy]-6-fluorobenzonitrile is CCCC(CBr)(CCC)COc1cccc(F)c1C#N.
What is the InChIKey of 2-[2-(bromomethyl)-2-propylpentoxy]-6-fluorobenzonitrile?
The InChIKey is GTYMTDGWWUJFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFNO/c1-3-8-16(11-17,9-4-2)12-20-15-7-5-6-14(18)13(15)10-19/h5-7H,3-4,8-9,11-12H2,1-2H3.
What are the key properties of 2-[2-(bromomethyl)-2-propylpentoxy]-6-fluorobenzonitrile?
2-[2-(bromomethyl)-2-propylpentoxy]-6-fluorobenzonitrile has a molecular weight of 342.25 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-2-propylpentoxy]-6-fluorobenzonitrile is sourced from PubChem (CID 65005746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).