4-[2-chloro-6-(chloromethyl)phenoxy]-2-fluorobenzonitrile

C14H8Cl2FNO — CID 114068043

IUPAC4-[2-chloro-6-(chloromethyl)phenoxy]-2-fluorobenzonitrile
SMILESN#Cc1ccc(Oc2c(Cl)cccc2CCl)cc1F
InChIInChI=1S/C14H8Cl2FNO/c15-7-9-2-1-3-12(16)14(9)19-11-5-4-10(8-18)13(17)6-11/h1-6H,7H2
InChIKeyVBVGNYIEMWHPQL-UHFFFAOYSA-N
MW296.13 g/mol
LogP4.88
Rot. Bonds3

About 4-[2-chloro-6-(chloromethyl)phenoxy]-2-fluorobenzonitrile

4-[2-chloro-6-(chloromethyl)phenoxy]-2-fluorobenzonitrile (PubChem CID 114068043) has the molecular formula C14H8Cl2FNO and a molecular weight of 296.13 g/mol. Its IUPAC name is 4-[2-chloro-6-(chloromethyl)phenoxy]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-chloro-6-(chloromethyl)phenoxy]-2-fluorobenzonitrile
PubChem CID114068043
Molecular FormulaC14H8Cl2FNO
Molecular Weight296.13 g/mol
Exact Mass295.00
IUPAC Name4-[2-chloro-6-(chloromethyl)phenoxy]-2-fluorobenzonitrile
SMILESN#Cc1ccc(Oc2c(Cl)cccc2CCl)cc1F
InChIInChI=1S/C14H8Cl2FNO/c15-7-9-2-1-3-12(16)14(9)19-11-5-4-10(8-18)13(17)6-11/h1-6H,7H2
InChIKeyVBVGNYIEMWHPQL-UHFFFAOYSA-N
XLogP4.88
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.13
LogP ≤ 54.88
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

4-[2-chloro-4-(chloromethyl)phenoxy]-2-fluorobenzonitrile
CID 81152393
1-chloro-3-(chloromethyl)-2-(4-methoxyphenoxy)benzene
CID 114067983
4-[4-(bromomethyl)-2,6-difluorophenoxy]-2-fluorobenzonitrile
CID 107088864
4-[(2,3-difluorophenyl)methoxy]-2-fluorobenzonitrile
CID 78952689
1-bromo-5-chloro-2-[2-chloro-6-(chloromethyl)phenoxy]-4-fluorobenzene
CID 114068078
2-(4-cyano-3-fluorophenoxy)-6-fluorobenzonitrile
CID 78952780
4-[(2-cyanophenyl)methoxy]-2-fluorobenzonitrile
CID 78952814
4-(6-chloro-2-ethylpyrimidin-4-yl)oxy-2-fluorobenzonitrile
CID 80944458
4-[(6-amino-3,5-dichloro-2-pyridinyl)oxy]-2-fluorobenzonitrile
CID 102761068
3-amino-2-(4-cyano-3-fluorophenoxy)benzamide
CID 115935849
4-[[4-chloro-5-(hydroxymethyl)-1,3-thiazol-2-yl]oxy]-2-fluorobenzonitrile
CID 80692327
1-chloro-2-[(5-chloro-2-fluorophenyl)methoxy]-3-(chloromethyl)benzene
CID 103047074

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-6-(chloromethyl)phenoxy]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-chloro-6-(chloromethyl)phenoxy]-2-fluorobenzonitrile (CID 114068043) is 4-[2-chloro-6-(chloromethyl)phenoxy]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-chloro-6-(chloromethyl)phenoxy]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-chloro-6-(chloromethyl)phenoxy]-2-fluorobenzonitrile is N#Cc1ccc(Oc2c(Cl)cccc2CCl)cc1F.
What is the InChIKey of 4-[2-chloro-6-(chloromethyl)phenoxy]-2-fluorobenzonitrile?
The InChIKey is VBVGNYIEMWHPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2FNO/c15-7-9-2-1-3-12(16)14(9)19-11-5-4-10(8-18)13(17)6-11/h1-6H,7H2.
What are the key properties of 4-[2-chloro-6-(chloromethyl)phenoxy]-2-fluorobenzonitrile?
4-[2-chloro-6-(chloromethyl)phenoxy]-2-fluorobenzonitrile has a molecular weight of 296.13 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-6-(chloromethyl)phenoxy]-2-fluorobenzonitrile is sourced from PubChem (CID 114068043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).