3-[(3,4-dimethylphenoxy)methyl]-2-fluorobenzonitrile

C16H14FNO — CID 107115102

IUPAC3-[(3,4-dimethylphenoxy)methyl]-2-fluorobenzonitrile
SMILESCc1ccc(OCc2cccc(C#N)c2F)cc1C
InChIInChI=1S/C16H14FNO/c1-11-6-7-15(8-12(11)2)19-10-14-5-3-4-13(9-18)16(14)17/h3-8H,10H2,1-2H3
InChIKeyLVCLNEFKYXHVJX-UHFFFAOYSA-N
MW255.29 g/mol
LogP3.89
Rot. Bonds3

About 3-[(3,4-dimethylphenoxy)methyl]-2-fluorobenzonitrile

3-[(3,4-dimethylphenoxy)methyl]-2-fluorobenzonitrile (PubChem CID 107115102) has the molecular formula C16H14FNO and a molecular weight of 255.29 g/mol. Its IUPAC name is 3-[(3,4-dimethylphenoxy)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(3,4-dimethylphenoxy)methyl]-2-fluorobenzonitrile
PubChem CID107115102
Molecular FormulaC16H14FNO
Molecular Weight255.29 g/mol
Exact Mass255.11
IUPAC Name3-[(3,4-dimethylphenoxy)methyl]-2-fluorobenzonitrile
SMILESCc1ccc(OCc2cccc(C#N)c2F)cc1C
InChIInChI=1S/C16H14FNO/c1-11-6-7-15(8-12(11)2)19-10-14-5-3-4-13(9-18)16(14)17/h3-8H,10H2,1-2H3
InChIKeyLVCLNEFKYXHVJX-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-3-[(3-methoxyphenoxy)methyl]benzonitrile
CID 107115097
2-fluoro-3-[(3-hydroxyphenoxy)methyl]benzonitrile
CID 107118700
3-[(3-bromophenoxy)methyl]-2-fluorobenzonitrile
CID 107115105
3-(1,3-benzodioxol-5-yloxymethyl)-2-fluorobenzonitrile
CID 107115140
2-fluoro-3-[[4-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 103912173
2-fluoro-3-[(4-methylsulfonylphenoxy)methyl]benzonitrile
CID 103886683
3-[[4-[(1S)-1-aminoethyl]phenoxy]methyl]-2-fluorobenzonitrile
CID 107114258
2-fluoro-3-[(4-formyl-2,6-dimethylphenoxy)methyl]benzonitrile
CID 107116256
4-[(2,3-difluorophenyl)methoxy]-2-fluorobenzonitrile
CID 78952689
2-fluoro-3-[(2-fluoro-5-methylphenoxy)methyl]benzonitrile
CID 103912314
2-[3-[(3-cyano-2-fluorophenyl)methoxy]phenyl]acetic acid
CID 107113957
3-[[4-[(1S)-1-aminopropyl]phenoxy]methyl]-2-fluorobenzonitrile
CID 107114269

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethylphenoxy)methyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[(3,4-dimethylphenoxy)methyl]-2-fluorobenzonitrile (CID 107115102) is 3-[(3,4-dimethylphenoxy)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[(3,4-dimethylphenoxy)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[(3,4-dimethylphenoxy)methyl]-2-fluorobenzonitrile is Cc1ccc(OCc2cccc(C#N)c2F)cc1C.
What is the InChIKey of 3-[(3,4-dimethylphenoxy)methyl]-2-fluorobenzonitrile?
The InChIKey is LVCLNEFKYXHVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO/c1-11-6-7-15(8-12(11)2)19-10-14-5-3-4-13(9-18)16(14)17/h3-8H,10H2,1-2H3.
What are the key properties of 3-[(3,4-dimethylphenoxy)methyl]-2-fluorobenzonitrile?
3-[(3,4-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 3-[(3,4-dimethylphenoxy)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107115102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).