2-(2-fluorophenyl)-4-(2,4,5-trimethylphenoxy)butanenitrile

C19H20FNO — CID 82137279

IUPAC2-(2-fluorophenyl)-4-(2,4,5-trimethylphenoxy)butanenitrile
SMILESCc1cc(C)c(OCCC(C#N)c2ccccc2F)cc1C
InChIInChI=1S/C19H20FNO/c1-13-10-15(3)19(11-14(13)2)22-9-8-16(12-21)17-6-4-5-7-18(17)20/h4-7,10-11,16H,8-9H2,1-3H3
InChIKeyAQPAYCCPIPTMDD-UHFFFAOYSA-N
MW297.37 g/mol
LogP4.83
Rot. Bonds5

About 2-(2-fluorophenyl)-4-(2,4,5-trimethylphenoxy)butanenitrile

2-(2-fluorophenyl)-4-(2,4,5-trimethylphenoxy)butanenitrile (PubChem CID 82137279) has the molecular formula C19H20FNO and a molecular weight of 297.37 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-4-(2,4,5-trimethylphenoxy)butanenitrile.

Molecular Properties

Compound Name2-(2-fluorophenyl)-4-(2,4,5-trimethylphenoxy)butanenitrile
PubChem CID82137279
Molecular FormulaC19H20FNO
Molecular Weight297.37 g/mol
Exact Mass297.15
IUPAC Name2-(2-fluorophenyl)-4-(2,4,5-trimethylphenoxy)butanenitrile
SMILESCc1cc(C)c(OCCC(C#N)c2ccccc2F)cc1C
InChIInChI=1S/C19H20FNO/c1-13-10-15(3)19(11-14(13)2)22-9-8-16(12-21)17-6-4-5-7-18(17)20/h4-7,10-11,16H,8-9H2,1-3H3
InChIKeyAQPAYCCPIPTMDD-UHFFFAOYSA-N
XLogP4.83
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.37
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-ethoxyphenoxy)-2-(2-fluorophenyl)butanenitrile
CID 82137283
2-(2-fluorophenyl)-4-(4-propan-2-ylphenoxy)butanenitrile
CID 82137277
4-(2,5-dimethylphenoxy)-2-(2-methoxyphenyl)butanenitrile
CID 82137686
5-(2-fluorophenoxy)-2-(2-methoxyphenyl)pentanenitrile
CID 82137676
4-(3,4-difluorophenoxy)-2-(2-methylphenyl)butanenitrile
CID 82137344
4-(2,6-dimethylphenoxy)-2-(2-methoxyphenyl)butanenitrile
CID 82137685
4-(2,4-dimethylphenoxy)-2-(2,5-dimethylphenyl)butanenitrile
CID 82137872
4-(2,5-dimethylphenoxy)-2-(2,5-dimethylphenyl)butanenitrile
CID 82137871
4-(2-fluorophenoxy)-2-(3-fluorophenyl)butanenitrile
CID 82137552
5-(4-chlorophenoxy)-2-(2-fluorophenyl)pentanenitrile
CID 82137230
4-(4-methylphenoxy)-2-(2-methylphenyl)butanenitrile
CID 82137294
4-(3-methoxyphenoxy)-2-(2-methoxyphenyl)butanenitrile
CID 82137692

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-4-(2,4,5-trimethylphenoxy)butanenitrile?
The IUPAC name of 2-(2-fluorophenyl)-4-(2,4,5-trimethylphenoxy)butanenitrile (CID 82137279) is 2-(2-fluorophenyl)-4-(2,4,5-trimethylphenoxy)butanenitrile.
What is the SMILES notation for 2-(2-fluorophenyl)-4-(2,4,5-trimethylphenoxy)butanenitrile?
The canonical SMILES for 2-(2-fluorophenyl)-4-(2,4,5-trimethylphenoxy)butanenitrile is Cc1cc(C)c(OCCC(C#N)c2ccccc2F)cc1C.
What is the InChIKey of 2-(2-fluorophenyl)-4-(2,4,5-trimethylphenoxy)butanenitrile?
The InChIKey is AQPAYCCPIPTMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO/c1-13-10-15(3)19(11-14(13)2)22-9-8-16(12-21)17-6-4-5-7-18(17)20/h4-7,10-11,16H,8-9H2,1-3H3.
What are the key properties of 2-(2-fluorophenyl)-4-(2,4,5-trimethylphenoxy)butanenitrile?
2-(2-fluorophenyl)-4-(2,4,5-trimethylphenoxy)butanenitrile has a molecular weight of 297.37 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-4-(2,4,5-trimethylphenoxy)butanenitrile is sourced from PubChem (CID 82137279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).