5-[(2,5-dimethylphenoxy)methyl]-2-fluorobenzonitrile

C16H14FNO — CID 103758788

IUPAC5-[(2,5-dimethylphenoxy)methyl]-2-fluorobenzonitrile
SMILESCc1ccc(C)c(OCc2ccc(F)c(C#N)c2)c1
InChIInChI=1S/C16H14FNO/c1-11-3-4-12(2)16(7-11)19-10-13-5-6-15(17)14(8-13)9-18/h3-8H,10H2,1-2H3
InChIKeyFQHLFUKAMYPZOH-UHFFFAOYSA-N
MW255.29 g/mol
LogP3.89
Rot. Bonds3

About 5-[(2,5-dimethylphenoxy)methyl]-2-fluorobenzonitrile

5-[(2,5-dimethylphenoxy)methyl]-2-fluorobenzonitrile (PubChem CID 103758788) has the molecular formula C16H14FNO and a molecular weight of 255.29 g/mol. Its IUPAC name is 5-[(2,5-dimethylphenoxy)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(2,5-dimethylphenoxy)methyl]-2-fluorobenzonitrile
PubChem CID103758788
Molecular FormulaC16H14FNO
Molecular Weight255.29 g/mol
Exact Mass255.11
IUPAC Name5-[(2,5-dimethylphenoxy)methyl]-2-fluorobenzonitrile
SMILESCc1ccc(C)c(OCc2ccc(F)c(C#N)c2)c1
InChIInChI=1S/C16H14FNO/c1-11-3-4-12(2)16(7-11)19-10-13-5-6-15(17)14(8-13)9-18/h3-8H,10H2,1-2H3
InChIKeyFQHLFUKAMYPZOH-UHFFFAOYSA-N
XLogP3.89
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-5-[(2-fluoro-5-methylphenoxy)methyl]benzonitrile
CID 103758922
5-[(5-chloro-2-methylphenoxy)methyl]-2-fluorobenzonitrile
CID 114012400
5-[(2-amino-4-methylphenoxy)methyl]-2-fluorobenzonitrile
CID 107878012
5-[[2-(1-aminoethyl)-4-methylphenoxy]methyl]-2-fluorobenzonitrile
CID 107878947
5-[(4-bromo-2-methylphenoxy)methyl]-2-fluorobenzonitrile
CID 107881454
4-[(2-fluoro-5-methylphenoxy)methyl]-2-methoxybenzonitrile
CID 106788631
5-[(5-chloro-2-cyanophenoxy)methyl]-2-fluorobenzonitrile
CID 103768202
5-[(4-cyano-2-fluorophenoxy)methyl]-2-fluorobenzonitrile
CID 103793487
5-[(2,5-dimethylphenoxy)methyl]-2-fluorobenzoic acid
CID 107881075
2-fluoro-5-[(2-fluoro-3-pyridinyl)oxymethyl]benzonitrile
CID 107889224
5-[(2,5-dimethylphenyl)sulfanylmethyl]-2-fluorobenzonitrile
CID 107882341
[2-[(3-cyano-4-fluorophenyl)methoxy]phenyl]boronic acid
CID 107882689

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethylphenoxy)methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(2,5-dimethylphenoxy)methyl]-2-fluorobenzonitrile (CID 103758788) is 5-[(2,5-dimethylphenoxy)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(2,5-dimethylphenoxy)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(2,5-dimethylphenoxy)methyl]-2-fluorobenzonitrile is Cc1ccc(C)c(OCc2ccc(F)c(C#N)c2)c1.
What is the InChIKey of 5-[(2,5-dimethylphenoxy)methyl]-2-fluorobenzonitrile?
The InChIKey is FQHLFUKAMYPZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO/c1-11-3-4-12(2)16(7-11)19-10-13-5-6-15(17)14(8-13)9-18/h3-8H,10H2,1-2H3.
What are the key properties of 5-[(2,5-dimethylphenoxy)methyl]-2-fluorobenzonitrile?
5-[(2,5-dimethylphenoxy)methyl]-2-fluorobenzonitrile has a molecular weight of 255.29 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dimethylphenoxy)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 103758788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).