2-[2-(chloromethyl)-6-fluorophenoxy]-6-fluorobenzonitrile

C14H8ClF2NO — CID 114068006

IUPAC2-[2-(chloromethyl)-6-fluorophenoxy]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1Oc1c(F)cccc1CCl
InChIInChI=1S/C14H8ClF2NO/c15-7-9-3-1-5-12(17)14(9)19-13-6-2-4-11(16)10(13)8-18/h1-6H,7H2
InChIKeyDDUACDNPTUOLRL-UHFFFAOYSA-N
MW279.67 g/mol
LogP4.37
Rot. Bonds3

About 2-[2-(chloromethyl)-6-fluorophenoxy]-6-fluorobenzonitrile

2-[2-(chloromethyl)-6-fluorophenoxy]-6-fluorobenzonitrile (PubChem CID 114068006) has the molecular formula C14H8ClF2NO and a molecular weight of 279.67 g/mol. Its IUPAC name is 2-[2-(chloromethyl)-6-fluorophenoxy]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[2-(chloromethyl)-6-fluorophenoxy]-6-fluorobenzonitrile
PubChem CID114068006
Molecular FormulaC14H8ClF2NO
Molecular Weight279.67 g/mol
Exact Mass279.03
IUPAC Name2-[2-(chloromethyl)-6-fluorophenoxy]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1Oc1c(F)cccc1CCl
InChIInChI=1S/C14H8ClF2NO/c15-7-9-3-1-5-12(17)14(9)19-13-6-2-4-11(16)10(13)8-18/h1-6H,7H2
InChIKeyDDUACDNPTUOLRL-UHFFFAOYSA-N
XLogP4.37
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.67
LogP ≤ 54.37
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

2-[3-(chloromethyl)phenoxy]-6-fluorobenzonitrile
CID 112594505
2-(4-chloro-2,6-dimethylphenoxy)-6-fluorobenzonitrile
CID 79513408
2-[5-chloro-2-(hydroxymethyl)phenoxy]-6-fluorobenzonitrile
CID 114846109
2-(4-bromophenoxy)-6-fluorobenzonitrile
CID 9029439
2-(2-amino-6-methylphenoxy)-6-fluorobenzonitrile
CID 113333829
2-(3-chlorophenoxy)-6-fluorobenzonitrile
CID 24777412
2-[(2-cyano-3-fluorophenyl)methyl]-6-fluorobenzonitrile
CID 167304274
2-(4-aminophenoxy)-6-fluorobenzonitrile
CID 43609010
1-(chloromethyl)-3-fluoro-2-(4-methoxyphenoxy)benzene
CID 114067984
2-fluoro-6-(2-naphthalen-1-ylethoxy)benzonitrile
CID 69358024
2-fluoro-6-(4-propan-2-yloxyphenoxy)benzonitrile
CID 154966368
2-(5-bromopyrimidin-2-yl)oxy-6-fluorobenzonitrile
CID 63867087

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)-6-fluorophenoxy]-6-fluorobenzonitrile?
The IUPAC name of 2-[2-(chloromethyl)-6-fluorophenoxy]-6-fluorobenzonitrile (CID 114068006) is 2-[2-(chloromethyl)-6-fluorophenoxy]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[2-(chloromethyl)-6-fluorophenoxy]-6-fluorobenzonitrile?
The canonical SMILES for 2-[2-(chloromethyl)-6-fluorophenoxy]-6-fluorobenzonitrile is N#Cc1c(F)cccc1Oc1c(F)cccc1CCl.
What is the InChIKey of 2-[2-(chloromethyl)-6-fluorophenoxy]-6-fluorobenzonitrile?
The InChIKey is DDUACDNPTUOLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF2NO/c15-7-9-3-1-5-12(17)14(9)19-13-6-2-4-11(16)10(13)8-18/h1-6H,7H2.
What are the key properties of 2-[2-(chloromethyl)-6-fluorophenoxy]-6-fluorobenzonitrile?
2-[2-(chloromethyl)-6-fluorophenoxy]-6-fluorobenzonitrile has a molecular weight of 279.67 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)-6-fluorophenoxy]-6-fluorobenzonitrile is sourced from PubChem (CID 114068006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).