3-[(3-cyano-5-methoxyphenoxy)methyl]-5-fluorobenzonitrile

C16H11FN2O2 — CID 103566793

IUPAC3-[(3-cyano-5-methoxyphenoxy)methyl]-5-fluorobenzonitrile
SMILESCOc1cc(C#N)cc(OCc2cc(F)cc(C#N)c2)c1
InChIInChI=1S/C16H11FN2O2/c1-20-15-5-12(9-19)6-16(7-15)21-10-13-2-11(8-18)3-14(17)4-13/h2-7H,10H2,1H3
InChIKeyYOAGGKVIXKCSQU-UHFFFAOYSA-N
MW282.27 g/mol
LogP3.16
Rot. Bonds4

About 3-[(3-cyano-5-methoxyphenoxy)methyl]-5-fluorobenzonitrile

3-[(3-cyano-5-methoxyphenoxy)methyl]-5-fluorobenzonitrile (PubChem CID 103566793) has the molecular formula C16H11FN2O2 and a molecular weight of 282.27 g/mol. Its IUPAC name is 3-[(3-cyano-5-methoxyphenoxy)methyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(3-cyano-5-methoxyphenoxy)methyl]-5-fluorobenzonitrile
PubChem CID103566793
Molecular FormulaC16H11FN2O2
Molecular Weight282.27 g/mol
Exact Mass282.08
IUPAC Name3-[(3-cyano-5-methoxyphenoxy)methyl]-5-fluorobenzonitrile
SMILESCOc1cc(C#N)cc(OCc2cc(F)cc(C#N)c2)c1
InChIInChI=1S/C16H11FN2O2/c1-20-15-5-12(9-19)6-16(7-15)21-10-13-2-11(8-18)3-14(17)4-13/h2-7H,10H2,1H3
InChIKeyYOAGGKVIXKCSQU-UHFFFAOYSA-N
XLogP3.16
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3,5-dimethoxyphenoxy)methyl]benzonitrile
CID 7707174
2-[(3-cyano-5-methoxyphenoxy)methyl]-4-fluorobenzonitrile
CID 103577959
3-[(6-bromo-3-pyridinyl)oxymethyl]-5-fluorobenzonitrile
CID 107396789
3-fluoro-5-[(1-propan-2-ylpyrazol-4-yl)oxymethyl]benzonitrile
CID 116805277
3-[(3-bromophenyl)methoxy]-5-methoxybenzonitrile
CID 103567180
3-[(5-chloro-2-fluorophenyl)methoxy]-5-methoxybenzonitrile
CID 103566909
3-[(6-chloro-3-pyridinyl)methoxy]-5-methoxybenzonitrile
CID 103566677
3-[(4-chloro-2-fluorophenyl)methoxy]-5-methoxybenzonitrile
CID 103566820
3-[(5-bromo-3-pyridinyl)methoxy]-5-methoxybenzonitrile
CID 103567139
3-[(3-amino-4-methoxyphenyl)methoxy]-5-methoxybenzonitrile
CID 103566547
3-[(3,5-difluorophenoxy)methyl]benzonitrile
CID 62784850
3-[3-fluoro-5-[(3-methoxyphenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 79697880

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-5-methoxyphenoxy)methyl]-5-fluorobenzonitrile?
The IUPAC name of 3-[(3-cyano-5-methoxyphenoxy)methyl]-5-fluorobenzonitrile (CID 103566793) is 3-[(3-cyano-5-methoxyphenoxy)methyl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[(3-cyano-5-methoxyphenoxy)methyl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[(3-cyano-5-methoxyphenoxy)methyl]-5-fluorobenzonitrile is COc1cc(C#N)cc(OCc2cc(F)cc(C#N)c2)c1.
What is the InChIKey of 3-[(3-cyano-5-methoxyphenoxy)methyl]-5-fluorobenzonitrile?
The InChIKey is YOAGGKVIXKCSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O2/c1-20-15-5-12(9-19)6-16(7-15)21-10-13-2-11(8-18)3-14(17)4-13/h2-7H,10H2,1H3.
What are the key properties of 3-[(3-cyano-5-methoxyphenoxy)methyl]-5-fluorobenzonitrile?
3-[(3-cyano-5-methoxyphenoxy)methyl]-5-fluorobenzonitrile has a molecular weight of 282.27 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-5-methoxyphenoxy)methyl]-5-fluorobenzonitrile is sourced from PubChem (CID 103566793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).