5-[2-(chloromethyl)-4-fluorophenoxy]pentanenitrile

C12H13ClFNO — CID 107698739

IUPAC5-[2-(chloromethyl)-4-fluorophenoxy]pentanenitrile
SMILESN#CCCCCOc1ccc(F)cc1CCl
InChIInChI=1S/C12H13ClFNO/c13-9-10-8-11(14)4-5-12(10)16-7-3-1-2-6-15/h4-5,8H,1-3,7,9H2
InChIKeyBNWXDBLSROMZCY-UHFFFAOYSA-N
MW241.69 g/mol
LogP3.64
Rot. Bonds6

About 5-[2-(chloromethyl)-4-fluorophenoxy]pentanenitrile

5-[2-(chloromethyl)-4-fluorophenoxy]pentanenitrile (PubChem CID 107698739) has the molecular formula C12H13ClFNO and a molecular weight of 241.69 g/mol. Its IUPAC name is 5-[2-(chloromethyl)-4-fluorophenoxy]pentanenitrile.

Molecular Properties

Compound Name5-[2-(chloromethyl)-4-fluorophenoxy]pentanenitrile
PubChem CID107698739
Molecular FormulaC12H13ClFNO
Molecular Weight241.69 g/mol
Exact Mass241.07
IUPAC Name5-[2-(chloromethyl)-4-fluorophenoxy]pentanenitrile
SMILESN#CCCCCOc1ccc(F)cc1CCl
InChIInChI=1S/C12H13ClFNO/c13-9-10-8-11(14)4-5-12(10)16-7-3-1-2-6-15/h4-5,8H,1-3,7,9H2
InChIKeyBNWXDBLSROMZCY-UHFFFAOYSA-N
XLogP3.64
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.69
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(2,4-difluorophenoxy)pentanenitrile
CID 60772052
5-[2-[(cyclopropylamino)methyl]-4-fluorophenoxy]pentanenitrile
CID 107696379
5-[2-(2-aminobutyl)-4-fluorophenoxy]pentanenitrile
CID 107701603
4-[4-fluoro-2-[(2-methoxyethylamino)methyl]phenoxy]butanenitrile
CID 107696907
2-(chloromethyl)-4-fluoro-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 107698784
(E)-3-[2-(4-cyanobutoxy)-5-fluorophenyl]prop-2-enoic acid
CID 107699604
3-(2,5-difluorophenoxy)propanenitrile
CID 63269641
1-[[2-(chloromethyl)-4-fluorophenoxy]methyl]-3,5-difluorobenzene
CID 107698765
3-[2-(difluoromethoxy)-5-fluorophenyl]propanenitrile
CID 118848555
2-(chloromethyl)-1-(2-cyclohexylethoxy)-4-fluorobenzene
CID 114191447
2-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-4-fluorobenzonitrile
CID 107906213
3-[[2-(chloromethyl)-4-fluorophenoxy]methyl]-1-propan-2-ylpyrazole
CID 107698895

Frequently Asked Questions

What is the IUPAC name of 5-[2-(chloromethyl)-4-fluorophenoxy]pentanenitrile?
The IUPAC name of 5-[2-(chloromethyl)-4-fluorophenoxy]pentanenitrile (CID 107698739) is 5-[2-(chloromethyl)-4-fluorophenoxy]pentanenitrile.
What is the SMILES notation for 5-[2-(chloromethyl)-4-fluorophenoxy]pentanenitrile?
The canonical SMILES for 5-[2-(chloromethyl)-4-fluorophenoxy]pentanenitrile is N#CCCCCOc1ccc(F)cc1CCl.
What is the InChIKey of 5-[2-(chloromethyl)-4-fluorophenoxy]pentanenitrile?
The InChIKey is BNWXDBLSROMZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO/c13-9-10-8-11(14)4-5-12(10)16-7-3-1-2-6-15/h4-5,8H,1-3,7,9H2.
What are the key properties of 5-[2-(chloromethyl)-4-fluorophenoxy]pentanenitrile?
5-[2-(chloromethyl)-4-fluorophenoxy]pentanenitrile has a molecular weight of 241.69 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(chloromethyl)-4-fluorophenoxy]pentanenitrile is sourced from PubChem (CID 107698739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).