4-(2-ethoxy-4-methylphenoxy)-2-(trifluoromethyl)benzonitrile

C17H14F3NO2 — CID 11580582

IUPAC4-(2-ethoxy-4-methylphenoxy)-2-(trifluoromethyl)benzonitrile
SMILESCCOc1cc(C)ccc1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C17H14F3NO2/c1-3-22-16-8-11(2)4-7-15(16)23-13-6-5-12(10-21)14(9-13)17(18,19)20/h4-9H,3H2,1-2H3
InChIKeyRCVUQHFHSBQKIS-UHFFFAOYSA-N
MW321.30 g/mol
LogP5.08
Rot. Bonds4

About 4-(2-ethoxy-4-methylphenoxy)-2-(trifluoromethyl)benzonitrile

4-(2-ethoxy-4-methylphenoxy)-2-(trifluoromethyl)benzonitrile (PubChem CID 11580582) has the molecular formula C17H14F3NO2 and a molecular weight of 321.30 g/mol. Its IUPAC name is 4-(2-ethoxy-4-methylphenoxy)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(2-ethoxy-4-methylphenoxy)-2-(trifluoromethyl)benzonitrile
PubChem CID11580582
Molecular FormulaC17H14F3NO2
Molecular Weight321.30 g/mol
Exact Mass321.10
IUPAC Name4-(2-ethoxy-4-methylphenoxy)-2-(trifluoromethyl)benzonitrile
SMILESCCOc1cc(C)ccc1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C17H14F3NO2/c1-3-22-16-8-11(2)4-7-15(16)23-13-6-5-12(10-21)14(9-13)17(18,19)20/h4-9H,3H2,1-2H3
InChIKeyRCVUQHFHSBQKIS-UHFFFAOYSA-N
XLogP5.08
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.30
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(Benzyloxy)-2-methoxy-4-(prop-1-en-1-yl)benzene
CID 764139
Benzyl isoeugenol
CID 61046
3,4-Dimethoxybenzeneacetonitrile
CID 66727
Benzene, 2-methoxy-1-(phenylmethoxy)-4-(2-propen-1-yl)-
CID 93649
4-Phenoxyphthalonitrile
CID 371800
2,3-Dihydro-1,4-benzodioxine-6-carbonitrile
CID 2801439
3,4-Dimethoxybenzonitrile
CID 74842
Isoeugenol benzyl ether
CID 1550886
3-Methoxy-4-(o-tolyloxy)benzonitrile
CID 11557752
4-(Mesityloxy)-2-(trifluoromethyl)benzonitrile
CID 11587567
4-(o-Tolyloxy)-2-(trifluoromethyl)benzonitrile
CID 11608821
4-(((1R,2S)-2-Cyanocyclohexyl)oxy)-2-(trifluoromethyl)benzonitrile
CID 11609033

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxy-4-methylphenoxy)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(2-ethoxy-4-methylphenoxy)-2-(trifluoromethyl)benzonitrile (CID 11580582) is 4-(2-ethoxy-4-methylphenoxy)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(2-ethoxy-4-methylphenoxy)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(2-ethoxy-4-methylphenoxy)-2-(trifluoromethyl)benzonitrile is CCOc1cc(C)ccc1Oc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-(2-ethoxy-4-methylphenoxy)-2-(trifluoromethyl)benzonitrile?
The InChIKey is RCVUQHFHSBQKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO2/c1-3-22-16-8-11(2)4-7-15(16)23-13-6-5-12(10-21)14(9-13)17(18,19)20/h4-9H,3H2,1-2H3.
What are the key properties of 4-(2-ethoxy-4-methylphenoxy)-2-(trifluoromethyl)benzonitrile?
4-(2-ethoxy-4-methylphenoxy)-2-(trifluoromethyl)benzonitrile has a molecular weight of 321.30 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxy-4-methylphenoxy)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 11580582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).