2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]-4-fluorobenzonitrile

C17H15ClFNO — CID 107906212

IUPAC2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]-4-fluorobenzonitrile
SMILESCc1cc(CCl)cc(C)c1OCc1cc(F)ccc1C#N
InChIInChI=1S/C17H15ClFNO/c1-11-5-13(8-18)6-12(2)17(11)21-10-15-7-16(19)4-3-14(15)9-20/h3-7H,8,10H2,1-2H3
InChIKeyIHYYDFUVTWKESN-UHFFFAOYSA-N
MW303.76 g/mol
LogP4.63
Rot. Bonds4

About 2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]-4-fluorobenzonitrile

2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]-4-fluorobenzonitrile (PubChem CID 107906212) has the molecular formula C17H15ClFNO and a molecular weight of 303.76 g/mol. Its IUPAC name is 2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]-4-fluorobenzonitrile
PubChem CID107906212
Molecular FormulaC17H15ClFNO
Molecular Weight303.76 g/mol
Exact Mass303.08
IUPAC Name2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]-4-fluorobenzonitrile
SMILESCc1cc(CCl)cc(C)c1OCc1cc(F)ccc1C#N
InChIInChI=1S/C17H15ClFNO/c1-11-5-13(8-18)6-12(2)17(11)21-10-15-7-16(19)4-3-14(15)9-20/h3-7H,8,10H2,1-2H3
InChIKeyIHYYDFUVTWKESN-UHFFFAOYSA-N
XLogP4.63
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.76
LogP ≤ 54.63
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-[(2,6-dimethylphenoxy)methyl]-4-fluorobenzonitrile
CID 107903218
2-[(4-bromo-2-formyl-6-methylphenoxy)methyl]-4-fluorobenzonitrile
CID 107905939
2-[(5-amino-2-methylphenoxy)methyl]-4-fluorobenzonitrile
CID 107902628
3-[(2-cyano-5-fluorophenyl)methoxy]-4-methylbenzonitrile
CID 103760048
1,3-dibromo-5-(chloromethyl)-2-[(5-fluoro-2-methylphenyl)methoxy]benzene
CID 107745450
2-[(5-chloro-2-fluorophenyl)methoxy]-5-(chloromethyl)-1,3-dimethylbenzene
CID 103047032
[4-[(5-fluoro-2-methylphenyl)methoxy]-3,5-dimethylphenyl]methanol
CID 105372055
2-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-4-fluorobenzonitrile
CID 107906213
2-[(4-chlorophenoxy)methyl]-4-fluorobenzonitrile
CID 103759928
2-[[6-(chloromethyl)-3-pyridinyl]oxymethyl]-4-fluorobenzonitrile
CID 114014507
2-[(2,4-difluorophenoxy)methyl]-4-fluorobenzonitrile
CID 103760279
4-fluoro-2-[(2-methoxy-4-methylphenoxy)methyl]benzonitrile
CID 103759966

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]-4-fluorobenzonitrile (CID 107906212) is 2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]-4-fluorobenzonitrile is Cc1cc(CCl)cc(C)c1OCc1cc(F)ccc1C#N.
What is the InChIKey of 2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]-4-fluorobenzonitrile?
The InChIKey is IHYYDFUVTWKESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFNO/c1-11-5-13(8-18)6-12(2)17(11)21-10-15-7-16(19)4-3-14(15)9-20/h3-7H,8,10H2,1-2H3.
What are the key properties of 2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]-4-fluorobenzonitrile?
2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]-4-fluorobenzonitrile has a molecular weight of 303.76 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 107906212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).