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

C14H8Cl2FNO — CID 81152393

IUPAC4-[2-chloro-4-(chloromethyl)phenoxy]-2-fluorobenzonitrile
SMILESN#Cc1ccc(Oc2ccc(CCl)cc2Cl)cc1F
InChIInChI=1S/C14H8Cl2FNO/c15-7-9-1-4-14(12(16)5-9)19-11-3-2-10(8-18)13(17)6-11/h1-6H,7H2
InChIKeyKGALOMDJVVOLQY-UHFFFAOYSA-N
MW296.13 g/mol
LogP4.88
Rot. Bonds3

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

4-[2-chloro-4-(chloromethyl)phenoxy]-2-fluorobenzonitrile (PubChem CID 81152393) has the molecular formula C14H8Cl2FNO and a molecular weight of 296.13 g/mol. Its IUPAC name is 4-[2-chloro-4-(chloromethyl)phenoxy]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-chloro-4-(chloromethyl)phenoxy]-2-fluorobenzonitrile
PubChem CID81152393
Molecular FormulaC14H8Cl2FNO
Molecular Weight296.13 g/mol
Exact Mass295.00
IUPAC Name4-[2-chloro-4-(chloromethyl)phenoxy]-2-fluorobenzonitrile
SMILESN#Cc1ccc(Oc2ccc(CCl)cc2Cl)cc1F
InChIInChI=1S/C14H8Cl2FNO/c15-7-9-1-4-14(12(16)5-9)19-11-3-2-10(8-18)13(17)6-11/h1-6H,7H2
InChIKeyKGALOMDJVVOLQY-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

5-(chloromethyl)-2-(3,5-dichlorophenoxy)benzonitrile
CID 114063689
2-chloro-4-(2,4-dichlorophenoxy)benzonitrile
CID 21429570
4-[2-chloro-6-(chloromethyl)phenoxy]-2-fluorobenzonitrile
CID 114068043
5-chloro-2-(3-chloro-4-fluorophenoxy)benzonitrile
CID 55256693
2-chloro-1-[4-(chloromethyl)phenoxy]-4-fluorobenzene
CID 55221605
2-(4-bromo-3-methylphenoxy)-5-(chloromethyl)benzonitrile
CID 114063708
4-(2,4,5-trichlorophenoxy)benzene-1,2-dicarbonitrile
CID 142771220
1-bromo-4-[4-(bromomethyl)-2-chlorophenoxy]-2-fluorobenzene
CID 107088717
2-(4-cyano-3-fluorophenoxy)-6-fluorobenzonitrile
CID 78952780
[4-(4-bromo-3-fluorophenoxy)-3-chlorophenyl]methanol
CID 81151526
4-[(2-chloro-5-methyl-4-pyridinyl)oxy]-2-fluorobenzonitrile
CID 83269918
5-chloro-2-(3,4-dichlorophenoxy)benzonitrile
CID 514871

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-(chloromethyl)phenoxy]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-chloro-4-(chloromethyl)phenoxy]-2-fluorobenzonitrile (CID 81152393) is 4-[2-chloro-4-(chloromethyl)phenoxy]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-chloro-4-(chloromethyl)phenoxy]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-chloro-4-(chloromethyl)phenoxy]-2-fluorobenzonitrile is N#Cc1ccc(Oc2ccc(CCl)cc2Cl)cc1F.
What is the InChIKey of 4-[2-chloro-4-(chloromethyl)phenoxy]-2-fluorobenzonitrile?
The InChIKey is KGALOMDJVVOLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2FNO/c15-7-9-1-4-14(12(16)5-9)19-11-3-2-10(8-18)13(17)6-11/h1-6H,7H2.
What are the key properties of 4-[2-chloro-4-(chloromethyl)phenoxy]-2-fluorobenzonitrile?
4-[2-chloro-4-(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-4-(chloromethyl)phenoxy]-2-fluorobenzonitrile is sourced from PubChem (CID 81152393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).