2-(3-fluorophenyl)-4-(4-methoxyphenoxy)butanenitrile

C17H16FNO2 — CID 82137521

IUPAC2-(3-fluorophenyl)-4-(4-methoxyphenoxy)butanenitrile
SMILESCOc1ccc(OCCC(C#N)c2cccc(F)c2)cc1
InChIInChI=1S/C17H16FNO2/c1-20-16-5-7-17(8-6-16)21-10-9-14(12-19)13-3-2-4-15(18)11-13/h2-8,11,14H,9-10H2,1H3
InChIKeyLXXREOWHSSZIIM-UHFFFAOYSA-N
MW285.32 g/mol
LogP3.91
Rot. Bonds6

About 2-(3-fluorophenyl)-4-(4-methoxyphenoxy)butanenitrile

2-(3-fluorophenyl)-4-(4-methoxyphenoxy)butanenitrile (PubChem CID 82137521) has the molecular formula C17H16FNO2 and a molecular weight of 285.32 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-4-(4-methoxyphenoxy)butanenitrile.

Molecular Properties

Compound Name2-(3-fluorophenyl)-4-(4-methoxyphenoxy)butanenitrile
PubChem CID82137521
Molecular FormulaC17H16FNO2
Molecular Weight285.32 g/mol
Exact Mass285.12
IUPAC Name2-(3-fluorophenyl)-4-(4-methoxyphenoxy)butanenitrile
SMILESCOc1ccc(OCCC(C#N)c2cccc(F)c2)cc1
InChIInChI=1S/C17H16FNO2/c1-20-16-5-7-17(8-6-16)21-10-9-14(12-19)13-3-2-4-15(18)11-13/h2-8,11,14H,9-10H2,1H3
InChIKeyLXXREOWHSSZIIM-UHFFFAOYSA-N
XLogP3.91
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-fluorophenyl)-3-(4-methoxyphenyl)propanenitrile
CID 82140744
2-(3-fluorophenyl)-5-phenoxypentanenitrile
CID 82137523
4-(3-ethylphenoxy)-2-(3-fluorophenyl)butanenitrile
CID 82137556
2-(4-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile
CID 82137627
4-(2-ethoxyphenoxy)-2-(3-fluorophenyl)butanenitrile
CID 82137578
4-(2-fluorophenoxy)-2-(3-fluorophenyl)butanenitrile
CID 82137552
2-(3-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile
CID 82137803
4-(2,4-dimethylphenoxy)-2-(3-fluorophenyl)butanenitrile
CID 82137559
2-(4-methoxyphenyl)-5-phenoxypentanenitrile
CID 82137631
2-(4-fluorophenyl)-4-naphthalen-2-yloxybutanenitrile
CID 82137170
3-[3-(4-chlorophenoxy)-1-cyanopropyl]benzonitrile
CID 82137701
4-[1-cyano-3-(3-fluorophenoxy)propyl]benzoic acid
CID 82137204

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-4-(4-methoxyphenoxy)butanenitrile?
The IUPAC name of 2-(3-fluorophenyl)-4-(4-methoxyphenoxy)butanenitrile (CID 82137521) is 2-(3-fluorophenyl)-4-(4-methoxyphenoxy)butanenitrile.
What is the SMILES notation for 2-(3-fluorophenyl)-4-(4-methoxyphenoxy)butanenitrile?
The canonical SMILES for 2-(3-fluorophenyl)-4-(4-methoxyphenoxy)butanenitrile is COc1ccc(OCCC(C#N)c2cccc(F)c2)cc1.
What is the InChIKey of 2-(3-fluorophenyl)-4-(4-methoxyphenoxy)butanenitrile?
The InChIKey is LXXREOWHSSZIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO2/c1-20-16-5-7-17(8-6-16)21-10-9-14(12-19)13-3-2-4-15(18)11-13/h2-8,11,14H,9-10H2,1H3.
What are the key properties of 2-(3-fluorophenyl)-4-(4-methoxyphenoxy)butanenitrile?
2-(3-fluorophenyl)-4-(4-methoxyphenoxy)butanenitrile has a molecular weight of 285.32 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-4-(4-methoxyphenoxy)butanenitrile is sourced from PubChem (CID 82137521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).