2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanenitrile

C16H11ClF3NO2 — CID 20536118

IUPAC2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanenitrile
SMILESCC(C#N)Oc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C16H11ClF3NO2/c1-10(9-21)22-12-3-5-13(6-4-12)23-15-7-2-11(8-14(15)17)16(18,19)20/h2-8,10H,1H3
InChIKeyHPXIPRVVQYFTNG-UHFFFAOYSA-N
MW341.72 g/mol
LogP5.44
Rot. Bonds4

About 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanenitrile

2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanenitrile (PubChem CID 20536118) has the molecular formula C16H11ClF3NO2 and a molecular weight of 341.72 g/mol. Its IUPAC name is 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanenitrile.

Molecular Properties

Compound Name2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanenitrile
PubChem CID20536118
Molecular FormulaC16H11ClF3NO2
Molecular Weight341.72 g/mol
Exact Mass341.04
IUPAC Name2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanenitrile
SMILESCC(C#N)Oc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C16H11ClF3NO2/c1-10(9-21)22-12-3-5-13(6-4-12)23-15-7-2-11(8-14(15)17)16(18,19)20/h2-8,10H,1H3
InChIKeyHPXIPRVVQYFTNG-UHFFFAOYSA-N
XLogP5.44
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.72
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-tert-butylphenoxy)-2-chloro-4-(trifluoromethyl)benzene
CID 70799689
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoyl chloride
CID 13237071
4-[2-chloro-4-(trifluoromethyl)phenoxy]phenol
CID 12940613
1-chloro-4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfanylbenzene
CID 20524737
[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methanamine
CID 58104277
4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(1-hydroxypropan-2-yloxy)benzonitrile
CID 70567304
CID 89104061
CID 89104061
4-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(2,6-dichlorophenyl)-3-oxopentanenitrile
CID 22904762
2-chloro-1-propan-2-yloxy-4-(trifluoromethyl)benzene
CID 124704375
2-bromo-3-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanenitrile
CID 88623860
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenoxy]acetonitrile
CID 20536126
4-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(3-chlorophenyl)-3-oxopentanenitrile
CID 22904832

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanenitrile?
The IUPAC name of 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanenitrile (CID 20536118) is 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanenitrile.
What is the SMILES notation for 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanenitrile?
The canonical SMILES for 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanenitrile is CC(C#N)Oc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanenitrile?
The InChIKey is HPXIPRVVQYFTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3NO2/c1-10(9-21)22-12-3-5-13(6-4-12)23-15-7-2-11(8-14(15)17)16(18,19)20/h2-8,10H,1H3.
What are the key properties of 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanenitrile?
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanenitrile has a molecular weight of 341.72 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanenitrile is sourced from PubChem (CID 20536118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).