3-[(4-chlorophenoxy)methyl]-2-fluoro-6-iodobenzonitrile

C14H8ClFINO — CID 66681329

IUPAC3-[(4-chlorophenoxy)methyl]-2-fluoro-6-iodobenzonitrile
SMILESN#Cc1c(I)ccc(COc2ccc(Cl)cc2)c1F
InChIInChI=1S/C14H8ClFINO/c15-10-2-4-11(5-3-10)19-8-9-1-6-13(17)12(7-18)14(9)16/h1-6H,8H2
InChIKeyGCFHWRGRYHOMKU-UHFFFAOYSA-N
MW387.58 g/mol
LogP4.53
Rot. Bonds3

About 3-[(4-chlorophenoxy)methyl]-2-fluoro-6-iodobenzonitrile

3-[(4-chlorophenoxy)methyl]-2-fluoro-6-iodobenzonitrile (PubChem CID 66681329) has the molecular formula C14H8ClFINO and a molecular weight of 387.58 g/mol. Its IUPAC name is 3-[(4-chlorophenoxy)methyl]-2-fluoro-6-iodobenzonitrile.

Molecular Properties

Compound Name3-[(4-chlorophenoxy)methyl]-2-fluoro-6-iodobenzonitrile
PubChem CID66681329
Molecular FormulaC14H8ClFINO
Molecular Weight387.58 g/mol
Exact Mass386.93
IUPAC Name3-[(4-chlorophenoxy)methyl]-2-fluoro-6-iodobenzonitrile
SMILESN#Cc1c(I)ccc(COc2ccc(Cl)cc2)c1F
InChIInChI=1S/C14H8ClFINO/c15-10-2-4-11(5-3-10)19-8-9-1-6-13(17)12(7-18)14(9)16/h1-6H,8H2
InChIKeyGCFHWRGRYHOMKU-UHFFFAOYSA-N
XLogP4.53
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.58
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chlorophenoxy)methyl]-4-fluorobenzonitrile
CID 103759928
3-(2-bromoethyl)-2-fluoro-6-iodobenzonitrile
CID 174507157
2-[4-[(5-chloro-2-fluorophenyl)methoxy]phenyl]acetonitrile
CID 102974798
3-[(4-chloro-2-fluorophenyl)methoxy]-5-methoxybenzonitrile
CID 103566820
2-bromo-1-[(4-chlorophenoxy)methyl]-4-fluorobenzene
CID 63457531
4-[(2,5-dichlorophenyl)methoxy]benzonitrile
CID 65317709
4-[(4-chloro-3-fluorophenoxy)methyl]-3-methylbenzonitrile
CID 114481658
3-fluoro-6-iodo-2-methylbenzonitrile
CID 154845403
3-[(5-chloro-2-fluorophenyl)methoxy]-5-methoxybenzonitrile
CID 103566909
3-fluoro-2-(hydroxymethyl)-6-iodobenzonitrile
CID 131342076
1-[(4-bromophenoxy)methyl]-4-chloro-2-fluorobenzene
CID 97046774
3-amino-4-[(5-chloro-2-fluorophenyl)methoxy]-5-iodobenzonitrile
CID 103046241

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenoxy)methyl]-2-fluoro-6-iodobenzonitrile?
The IUPAC name of 3-[(4-chlorophenoxy)methyl]-2-fluoro-6-iodobenzonitrile (CID 66681329) is 3-[(4-chlorophenoxy)methyl]-2-fluoro-6-iodobenzonitrile.
What is the SMILES notation for 3-[(4-chlorophenoxy)methyl]-2-fluoro-6-iodobenzonitrile?
The canonical SMILES for 3-[(4-chlorophenoxy)methyl]-2-fluoro-6-iodobenzonitrile is N#Cc1c(I)ccc(COc2ccc(Cl)cc2)c1F.
What is the InChIKey of 3-[(4-chlorophenoxy)methyl]-2-fluoro-6-iodobenzonitrile?
The InChIKey is GCFHWRGRYHOMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClFINO/c15-10-2-4-11(5-3-10)19-8-9-1-6-13(17)12(7-18)14(9)16/h1-6H,8H2.
What are the key properties of 3-[(4-chlorophenoxy)methyl]-2-fluoro-6-iodobenzonitrile?
3-[(4-chlorophenoxy)methyl]-2-fluoro-6-iodobenzonitrile has a molecular weight of 387.58 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenoxy)methyl]-2-fluoro-6-iodobenzonitrile is sourced from PubChem (CID 66681329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).