3-fluoro-4-[(2,3,5-trimethylphenoxy)methyl]benzonitrile

C17H16FNO — CID 28880567

IUPAC3-fluoro-4-[(2,3,5-trimethylphenoxy)methyl]benzonitrile
SMILESCc1cc(C)c(C)c(OCc2ccc(C#N)cc2F)c1
InChIInChI=1S/C17H16FNO/c1-11-6-12(2)13(3)17(7-11)20-10-15-5-4-14(9-19)8-16(15)18/h4-8H,10H2,1-3H3
InChIKeyVLXZCEHHRRLJFZ-UHFFFAOYSA-N
MW269.32 g/mol
LogP4.20
Rot. Bonds3

About 3-fluoro-4-[(2,3,5-trimethylphenoxy)methyl]benzonitrile

3-fluoro-4-[(2,3,5-trimethylphenoxy)methyl]benzonitrile (PubChem CID 28880567) has the molecular formula C17H16FNO and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-fluoro-4-[(2,3,5-trimethylphenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(2,3,5-trimethylphenoxy)methyl]benzonitrile
PubChem CID28880567
Molecular FormulaC17H16FNO
Molecular Weight269.32 g/mol
Exact Mass269.12
IUPAC Name3-fluoro-4-[(2,3,5-trimethylphenoxy)methyl]benzonitrile
SMILESCc1cc(C)c(C)c(OCc2ccc(C#N)cc2F)c1
InChIInChI=1S/C17H16FNO/c1-11-6-12(2)13(3)17(7-11)20-10-15-5-4-14(9-19)8-16(15)18/h4-8H,10H2,1-3H3
InChIKeyVLXZCEHHRRLJFZ-UHFFFAOYSA-N
XLogP4.20
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3-amino-2-methylphenoxy)methyl]-3-fluorobenzonitrile
CID 43437885
2-[(4-cyano-2-fluorophenyl)methoxy]-6-fluorobenzonitrile
CID 43609088
4-[(4-amino-2,5-difluorophenoxy)methyl]-3-fluorobenzonitrile
CID 63597416
4-[(4-bromo-2-fluorophenoxy)methyl]-3-fluorobenzonitrile
CID 28880519
4-[[4-(bromomethyl)-2,6-dimethylphenoxy]methyl]-3-fluorobenzonitrile
CID 43324535
2-[(4-cyano-2-fluorophenyl)methoxy]-N,N,5-trimethylbenzenesulfonamide
CID 51087534
3-fluoro-4-[(4-methylsulfonylphenoxy)methyl]benzonitrile
CID 43235125
4-[[2-(chloromethyl)-6-methylphenoxy]methyl]-3-fluorobenzonitrile
CID 115956515
4-[[2-(aminomethyl)-6-methylphenoxy]methyl]-3-fluorobenzonitrile
CID 115951804
4-[[4-(2-aminoethyl)-2-fluorophenoxy]methyl]-3-fluorobenzonitrile
CID 107692723
4-[[2-(2-aminoethyl)-4-fluorophenoxy]methyl]-3-fluorobenzonitrile
CID 107700296
3-fluoro-4-[(6-methyl-2-pyridinyl)oxymethyl]benzonitrile
CID 156731509

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(2,3,5-trimethylphenoxy)methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(2,3,5-trimethylphenoxy)methyl]benzonitrile (CID 28880567) is 3-fluoro-4-[(2,3,5-trimethylphenoxy)methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(2,3,5-trimethylphenoxy)methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(2,3,5-trimethylphenoxy)methyl]benzonitrile is Cc1cc(C)c(C)c(OCc2ccc(C#N)cc2F)c1.
What is the InChIKey of 3-fluoro-4-[(2,3,5-trimethylphenoxy)methyl]benzonitrile?
The InChIKey is VLXZCEHHRRLJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO/c1-11-6-12(2)13(3)17(7-11)20-10-15-5-4-14(9-19)8-16(15)18/h4-8H,10H2,1-3H3.
What are the key properties of 3-fluoro-4-[(2,3,5-trimethylphenoxy)methyl]benzonitrile?
3-fluoro-4-[(2,3,5-trimethylphenoxy)methyl]benzonitrile has a molecular weight of 269.32 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(2,3,5-trimethylphenoxy)methyl]benzonitrile is sourced from PubChem (CID 28880567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).