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

C18H18FNO — CID 82137556

IUPAC4-(3-ethylphenoxy)-2-(3-fluorophenyl)butanenitrile
SMILESCCc1cccc(OCCC(C#N)c2cccc(F)c2)c1
InChIInChI=1S/C18H18FNO/c1-2-14-5-3-8-18(11-14)21-10-9-16(13-20)15-6-4-7-17(19)12-15/h3-8,11-12,16H,2,9-10H2,1H3
InChIKeyRWERRZFODRLWPM-UHFFFAOYSA-N
MW283.35 g/mol
LogP4.46
Rot. Bonds6

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

4-(3-ethylphenoxy)-2-(3-fluorophenyl)butanenitrile (PubChem CID 82137556) has the molecular formula C18H18FNO and a molecular weight of 283.35 g/mol. Its IUPAC name is 4-(3-ethylphenoxy)-2-(3-fluorophenyl)butanenitrile.

Molecular Properties

Compound Name4-(3-ethylphenoxy)-2-(3-fluorophenyl)butanenitrile
PubChem CID82137556
Molecular FormulaC18H18FNO
Molecular Weight283.35 g/mol
Exact Mass283.14
IUPAC Name4-(3-ethylphenoxy)-2-(3-fluorophenyl)butanenitrile
SMILESCCc1cccc(OCCC(C#N)c2cccc(F)c2)c1
InChIInChI=1S/C18H18FNO/c1-2-14-5-3-8-18(11-14)21-10-9-16(13-20)15-6-4-7-17(19)12-15/h3-8,11-12,16H,2,9-10H2,1H3
InChIKeyRWERRZFODRLWPM-UHFFFAOYSA-N
XLogP4.46
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-ethylphenoxy)-2-(4-methylphenyl)butanenitrile
CID 82137019
2-(3-fluorophenyl)-4-(4-methoxyphenoxy)butanenitrile
CID 82137521
2-(3-fluorophenyl)-5-phenoxypentanenitrile
CID 82137523
4-(2-ethoxyphenoxy)-2-(3-fluorophenyl)butanenitrile
CID 82137578
4-(2-fluorophenoxy)-2-(3-fluorophenyl)butanenitrile
CID 82137552
4-[1-cyano-3-(3-fluorophenoxy)propyl]benzoic acid
CID 82137204
4-(2,4-dimethylphenoxy)-2-(3-fluorophenyl)butanenitrile
CID 82137559
1-ethyl-3-(3-methylbutoxy)benzene
CID 64763822
3-(3-ethylphenoxy)-1-phenylpropan-1-ol
CID 116693327
2-(3-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile
CID 82137803
2-amino-4-(3-fluorophenoxy)butanenitrile
CID 63028827
ethane;1-ethyl-3-[(3-fluorophenyl)methoxy]benzene
CID 176690950

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylphenoxy)-2-(3-fluorophenyl)butanenitrile?
The IUPAC name of 4-(3-ethylphenoxy)-2-(3-fluorophenyl)butanenitrile (CID 82137556) is 4-(3-ethylphenoxy)-2-(3-fluorophenyl)butanenitrile.
What is the SMILES notation for 4-(3-ethylphenoxy)-2-(3-fluorophenyl)butanenitrile?
The canonical SMILES for 4-(3-ethylphenoxy)-2-(3-fluorophenyl)butanenitrile is CCc1cccc(OCCC(C#N)c2cccc(F)c2)c1.
What is the InChIKey of 4-(3-ethylphenoxy)-2-(3-fluorophenyl)butanenitrile?
The InChIKey is RWERRZFODRLWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO/c1-2-14-5-3-8-18(11-14)21-10-9-16(13-20)15-6-4-7-17(19)12-15/h3-8,11-12,16H,2,9-10H2,1H3.
What are the key properties of 4-(3-ethylphenoxy)-2-(3-fluorophenyl)butanenitrile?
4-(3-ethylphenoxy)-2-(3-fluorophenyl)butanenitrile has a molecular weight of 283.35 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylphenoxy)-2-(3-fluorophenyl)butanenitrile is sourced from PubChem (CID 82137556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).