4-[3-(chloromethyl)-5-fluorophenoxy]-3-fluorobenzonitrile

C14H8ClF2NO — CID 107666281

IUPAC4-[3-(chloromethyl)-5-fluorophenoxy]-3-fluorobenzonitrile
SMILESN#Cc1ccc(Oc2cc(F)cc(CCl)c2)c(F)c1
InChIInChI=1S/C14H8ClF2NO/c15-7-10-3-11(16)6-12(4-10)19-14-2-1-9(8-18)5-13(14)17/h1-6H,7H2
InChIKeyPOOOLOXMEQPBAV-UHFFFAOYSA-N
MW279.67 g/mol
LogP4.37
Rot. Bonds3

About 4-[3-(chloromethyl)-5-fluorophenoxy]-3-fluorobenzonitrile

4-[3-(chloromethyl)-5-fluorophenoxy]-3-fluorobenzonitrile (PubChem CID 107666281) has the molecular formula C14H8ClF2NO and a molecular weight of 279.67 g/mol. Its IUPAC name is 4-[3-(chloromethyl)-5-fluorophenoxy]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[3-(chloromethyl)-5-fluorophenoxy]-3-fluorobenzonitrile
PubChem CID107666281
Molecular FormulaC14H8ClF2NO
Molecular Weight279.67 g/mol
Exact Mass279.03
IUPAC Name4-[3-(chloromethyl)-5-fluorophenoxy]-3-fluorobenzonitrile
SMILESN#Cc1ccc(Oc2cc(F)cc(CCl)c2)c(F)c1
InChIInChI=1S/C14H8ClF2NO/c15-7-10-3-11(16)6-12(4-10)19-14-2-1-9(8-18)5-13(14)17/h1-6H,7H2
InChIKeyPOOOLOXMEQPBAV-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

4-[3-(chloromethyl)-5-fluorophenoxy]-3-methoxybenzonitrile
CID 106530597
4-[4-(cyanomethyl)phenoxy]-3-fluorobenzonitrile
CID 43657432
4-[4-(2-aminoethyl)phenoxy]-3-fluorobenzonitrile
CID 65362371
4-(3,4-dichlorophenoxy)-3-fluorobenzonitrile
CID 54897766
4-(2-chloro-4-cyanophenoxy)-3-fluorobenzonitrile
CID 107664801
4-(2-chloro-4-fluorophenoxy)-3-fluorobenzonitrile
CID 54880085
1-(2-bromo-4-methylphenoxy)-3-(chloromethyl)-5-fluorobenzene
CID 106530632
1,2,4-trichloro-5-[3-(chloromethyl)-5-fluorophenoxy]benzene
CID 106530586
4-(3,4-diaminophenoxy)-3-fluorobenzonitrile
CID 107670075
1-(chloromethyl)-3-(2,5-dimethylphenoxy)-5-fluorobenzene
CID 106530613
3-fluoro-4-[(2-fluoro-4-pyridinyl)oxy]benzonitrile
CID 107664694
[4-(3,5-difluorophenoxy)-3-fluorophenyl]methanol
CID 55112239

Frequently Asked Questions

What is the IUPAC name of 4-[3-(chloromethyl)-5-fluorophenoxy]-3-fluorobenzonitrile?
The IUPAC name of 4-[3-(chloromethyl)-5-fluorophenoxy]-3-fluorobenzonitrile (CID 107666281) is 4-[3-(chloromethyl)-5-fluorophenoxy]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[3-(chloromethyl)-5-fluorophenoxy]-3-fluorobenzonitrile?
The canonical SMILES for 4-[3-(chloromethyl)-5-fluorophenoxy]-3-fluorobenzonitrile is N#Cc1ccc(Oc2cc(F)cc(CCl)c2)c(F)c1.
What is the InChIKey of 4-[3-(chloromethyl)-5-fluorophenoxy]-3-fluorobenzonitrile?
The InChIKey is POOOLOXMEQPBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF2NO/c15-7-10-3-11(16)6-12(4-10)19-14-2-1-9(8-18)5-13(14)17/h1-6H,7H2.
What are the key properties of 4-[3-(chloromethyl)-5-fluorophenoxy]-3-fluorobenzonitrile?
4-[3-(chloromethyl)-5-fluorophenoxy]-3-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 4-[3-(chloromethyl)-5-fluorophenoxy]-3-fluorobenzonitrile is sourced from PubChem (CID 107666281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).