2-[3-(chloromethyl)phenoxy]-6-fluorobenzonitrile

C14H9ClFNO — CID 112594505

IUPAC2-[3-(chloromethyl)phenoxy]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1Oc1cccc(CCl)c1
InChIInChI=1S/C14H9ClFNO/c15-8-10-3-1-4-11(7-10)18-14-6-2-5-13(16)12(14)9-17/h1-7H,8H2
InChIKeyXJLMUKIEFUQPAH-UHFFFAOYSA-N
MW261.68 g/mol
LogP4.23
Rot. Bonds3

About 2-[3-(chloromethyl)phenoxy]-6-fluorobenzonitrile

2-[3-(chloromethyl)phenoxy]-6-fluorobenzonitrile (PubChem CID 112594505) has the molecular formula C14H9ClFNO and a molecular weight of 261.68 g/mol. Its IUPAC name is 2-[3-(chloromethyl)phenoxy]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[3-(chloromethyl)phenoxy]-6-fluorobenzonitrile
PubChem CID112594505
Molecular FormulaC14H9ClFNO
Molecular Weight261.68 g/mol
Exact Mass261.04
IUPAC Name2-[3-(chloromethyl)phenoxy]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1Oc1cccc(CCl)c1
InChIInChI=1S/C14H9ClFNO/c15-8-10-3-1-4-11(7-10)18-14-6-2-5-13(16)12(14)9-17/h1-7H,8H2
InChIKeyXJLMUKIEFUQPAH-UHFFFAOYSA-N
XLogP4.23
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.68
LogP ≤ 54.23
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-chlorophenoxy)-6-fluorobenzonitrile
CID 24777412
2-(4-cyano-3-fluorophenoxy)-6-fluorobenzonitrile
CID 78952780
3-(2-cyano-3-fluorophenoxy)benzoic acid
CID 63943454
2-[3-(dimethylamino)phenoxy]-6-fluorobenzonitrile
CID 79512940
2-[2-(chloromethyl)-6-fluorophenoxy]-6-fluorobenzonitrile
CID 114068006
2-(4-ethylphenoxy)-6-fluorobenzonitrile
CID 52855348
2-(4-aminophenoxy)-6-fluorobenzonitrile
CID 43609010
2-(4-bromophenoxy)-6-fluorobenzonitrile
CID 9029439
3-[3-(chloromethyl)phenoxy]-4-methylbenzonitrile
CID 107659207
2-[5-chloro-2-(hydroxymethyl)phenoxy]-6-fluorobenzonitrile
CID 114846109
1-(chloromethyl)-3-(2-methylphenoxy)benzene
CID 112594476
2-[(6-chloro-3-pyridinyl)oxy]-6-fluorobenzonitrile
CID 133384052

Frequently Asked Questions

What is the IUPAC name of 2-[3-(chloromethyl)phenoxy]-6-fluorobenzonitrile?
The IUPAC name of 2-[3-(chloromethyl)phenoxy]-6-fluorobenzonitrile (CID 112594505) is 2-[3-(chloromethyl)phenoxy]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[3-(chloromethyl)phenoxy]-6-fluorobenzonitrile?
The canonical SMILES for 2-[3-(chloromethyl)phenoxy]-6-fluorobenzonitrile is N#Cc1c(F)cccc1Oc1cccc(CCl)c1.
What is the InChIKey of 2-[3-(chloromethyl)phenoxy]-6-fluorobenzonitrile?
The InChIKey is XJLMUKIEFUQPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFNO/c15-8-10-3-1-4-11(7-10)18-14-6-2-5-13(16)12(14)9-17/h1-7H,8H2.
What are the key properties of 2-[3-(chloromethyl)phenoxy]-6-fluorobenzonitrile?
2-[3-(chloromethyl)phenoxy]-6-fluorobenzonitrile has a molecular weight of 261.68 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(chloromethyl)phenoxy]-6-fluorobenzonitrile is sourced from PubChem (CID 112594505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).