2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenoxy]acetonitrile

C16H11ClF3NO2 — CID 20536126

IUPAC2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenoxy]acetonitrile
SMILESCc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1OCC#N
InChIInChI=1S/C16H11ClF3NO2/c1-10-8-12(3-5-14(10)22-7-6-21)23-15-4-2-11(9-13(15)17)16(18,19)20/h2-5,8-9H,7H2,1H3
InChIKeyIZGKNQRSEAUUAD-UHFFFAOYSA-N
MW341.72 g/mol
LogP5.36
Rot. Bonds4

About 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenoxy]acetonitrile

2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenoxy]acetonitrile (PubChem CID 20536126) 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]-2-methylphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenoxy]acetonitrile
PubChem CID20536126
Molecular FormulaC16H11ClF3NO2
Molecular Weight341.72 g/mol
Exact Mass341.04
IUPAC Name2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenoxy]acetonitrile
SMILESCc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1OCC#N
InChIInChI=1S/C16H11ClF3NO2/c1-10-8-12(3-5-14(10)22-7-6-21)23-15-4-2-11(9-13(15)17)16(18,19)20/h2-5,8-9H,7H2,1H3
InChIKeyIZGKNQRSEAUUAD-UHFFFAOYSA-N
XLogP5.36
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 ≤ 55.36
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]propanenitrile
CID 20536118
1-chloro-2-(2-chloroethoxy)-4-[2-chloro-4-(trifluoromethyl)phenoxy]benzene
CID 20554022
2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenol
CID 15574482
2-bromo-3-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanenitrile
CID 88623860
6-[2-chloro-4-(trifluoromethyl)phenoxy]quinoxaline
CID 14255780
1-chloro-4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfanylbenzene
CID 20524737
4-[2-chloro-4-(trifluoromethyl)phenoxy]phenol
CID 12940613
4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(1-hydroxypropan-2-yloxy)benzonitrile
CID 70567304
[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methanamine
CID 58104277
CID 89104061
CID 89104061
6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalene
CID 143273839

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenoxy]acetonitrile?
The IUPAC name of 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenoxy]acetonitrile (CID 20536126) is 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenoxy]acetonitrile?
The canonical SMILES for 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenoxy]acetonitrile is Cc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1OCC#N.
What is the InChIKey of 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenoxy]acetonitrile?
The InChIKey is IZGKNQRSEAUUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3NO2/c1-10-8-12(3-5-14(10)22-7-6-21)23-15-4-2-11(9-13(15)17)16(18,19)20/h2-5,8-9H,7H2,1H3.
What are the key properties of 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenoxy]acetonitrile?
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenoxy]acetonitrile has a molecular weight of 341.72 g/mol, XLogP of 5.36, 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]-2-methylphenoxy]acetonitrile is sourced from PubChem (CID 20536126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).