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

C15H11ClFNO2 — CID 106530597

IUPAC4-[3-(chloromethyl)-5-fluorophenoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1Oc1cc(F)cc(CCl)c1
InChIInChI=1S/C15H11ClFNO2/c1-19-15-6-10(9-18)2-3-14(15)20-13-5-11(8-16)4-12(17)7-13/h2-7H,8H2,1H3
InChIKeyVLISXHHDRBEHFH-UHFFFAOYSA-N
MW291.71 g/mol
LogP4.24
Rot. Bonds4

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

4-[3-(chloromethyl)-5-fluorophenoxy]-3-methoxybenzonitrile (PubChem CID 106530597) has the molecular formula C15H11ClFNO2 and a molecular weight of 291.71 g/mol. Its IUPAC name is 4-[3-(chloromethyl)-5-fluorophenoxy]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[3-(chloromethyl)-5-fluorophenoxy]-3-methoxybenzonitrile
PubChem CID106530597
Molecular FormulaC15H11ClFNO2
Molecular Weight291.71 g/mol
Exact Mass291.05
IUPAC Name4-[3-(chloromethyl)-5-fluorophenoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1Oc1cc(F)cc(CCl)c1
InChIInChI=1S/C15H11ClFNO2/c1-19-15-6-10(9-18)2-3-14(15)20-13-5-11(8-16)4-12(17)7-13/h2-7H,8H2,1H3
InChIKeyVLISXHHDRBEHFH-UHFFFAOYSA-N
XLogP4.24
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.71
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[3-(chloromethyl)-5-fluorophenoxy]-3-fluorobenzonitrile
CID 107666281
4-[[5-(chloromethyl)-2-pyridinyl]oxy]-3-methoxybenzonitrile
CID 80628683
[3-(4-ethyl-2-methoxyphenoxy)-5-fluorophenyl]methanol
CID 107665951
3-chloro-4-(4-fluoro-2-methoxyphenoxy)benzonitrile
CID 11644815
1-(2-bromo-4-methylphenoxy)-3-(chloromethyl)-5-fluorobenzene
CID 106530632
4-(5-chloropentoxy)-3-methoxybenzonitrile
CID 43348380
1-(chloromethyl)-3-(2,5-dimethylphenoxy)-5-fluorobenzene
CID 106530613
3-[4-(chloromethyl)phenoxy]-4-methylbenzonitrile
CID 107659195
3-[3-(chloromethyl)phenoxy]-4-methylbenzonitrile
CID 107659207
4-[3-(chloromethyl)-5-fluoro-N-methylanilino]benzonitrile
CID 106530433
5-(4-cyano-2-methoxyphenoxy)pyridine-2-carbonitrile
CID 115487862
1,2,4-trichloro-5-[3-(chloromethyl)-5-fluorophenoxy]benzene
CID 106530586

Frequently Asked Questions

What is the IUPAC name of 4-[3-(chloromethyl)-5-fluorophenoxy]-3-methoxybenzonitrile?
The IUPAC name of 4-[3-(chloromethyl)-5-fluorophenoxy]-3-methoxybenzonitrile (CID 106530597) is 4-[3-(chloromethyl)-5-fluorophenoxy]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[3-(chloromethyl)-5-fluorophenoxy]-3-methoxybenzonitrile?
The canonical SMILES for 4-[3-(chloromethyl)-5-fluorophenoxy]-3-methoxybenzonitrile is COc1cc(C#N)ccc1Oc1cc(F)cc(CCl)c1.
What is the InChIKey of 4-[3-(chloromethyl)-5-fluorophenoxy]-3-methoxybenzonitrile?
The InChIKey is VLISXHHDRBEHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFNO2/c1-19-15-6-10(9-18)2-3-14(15)20-13-5-11(8-16)4-12(17)7-13/h2-7H,8H2,1H3.
What are the key properties of 4-[3-(chloromethyl)-5-fluorophenoxy]-3-methoxybenzonitrile?
4-[3-(chloromethyl)-5-fluorophenoxy]-3-methoxybenzonitrile has a molecular weight of 291.71 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(chloromethyl)-5-fluorophenoxy]-3-methoxybenzonitrile is sourced from PubChem (CID 106530597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).