3-[2-propoxy-4-(trifluoromethyl)phenoxy]benzonitrile

C17H14F3NO2 — CID 175763417

IUPAC3-[2-propoxy-4-(trifluoromethyl)phenoxy]benzonitrile
SMILESCCCOc1cc(C(F)(F)F)ccc1Oc1cccc(C#N)c1
InChIInChI=1S/C17H14F3NO2/c1-2-8-22-16-10-13(17(18,19)20)6-7-15(16)23-14-5-3-4-12(9-14)11-21/h3-7,9-10H,2,8H2,1H3
InChIKeyJDPJQXNPINWJCL-UHFFFAOYSA-N
MW321.30 g/mol
LogP5.16
Rot. Bonds5

About 3-[2-propoxy-4-(trifluoromethyl)phenoxy]benzonitrile

3-[2-propoxy-4-(trifluoromethyl)phenoxy]benzonitrile (PubChem CID 175763417) has the molecular formula C17H14F3NO2 and a molecular weight of 321.30 g/mol. Its IUPAC name is 3-[2-propoxy-4-(trifluoromethyl)phenoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-propoxy-4-(trifluoromethyl)phenoxy]benzonitrile
PubChem CID175763417
Molecular FormulaC17H14F3NO2
Molecular Weight321.30 g/mol
Exact Mass321.10
IUPAC Name3-[2-propoxy-4-(trifluoromethyl)phenoxy]benzonitrile
SMILESCCCOc1cc(C(F)(F)F)ccc1Oc1cccc(C#N)c1
InChIInChI=1S/C17H14F3NO2/c1-2-8-22-16-10-13(17(18,19)20)6-7-15(16)23-14-5-3-4-12(9-14)11-21/h3-7,9-10H,2,8H2,1H3
InChIKeyJDPJQXNPINWJCL-UHFFFAOYSA-N
XLogP5.16
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.30
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3-cyanophenoxy)-4-(trifluoromethyl)phenyl]methyl methanesulfonate
CID 86620100
3-[(5-amino-6-propoxy-2-pyridinyl)oxy]benzonitrile
CID 43262343
3-(3-ethoxyphenoxy)benzonitrile
CID 66843791
3-(3-ethylsulfonylpropoxy)benzonitrile
CID 64691604
3-(3-ethylphenoxy)benzonitrile
CID 66843456
3-chloro-4-(3-cyanophenoxy)benzonitrile
CID 55179484
3-[2-(2,4-difluorophenoxy)ethoxy]benzonitrile
CID 43289328
3-[2-propoxy-5-(trifluoromethyl)phenyl]propane-1-thiol
CID 83921271
3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile
CID 102715183
5-ethynyl-2-[3-(trifluoromethyl)phenoxy]benzonitrile
CID 86697024
2-(3-hydroxypropoxy)-5-(trifluoromethyl)benzonitrile
CID 43153605
1,1,1-trifluoro-2-[2-propoxy-5-(trifluoromethyl)phenyl]propan-2-ol
CID 83949751

Frequently Asked Questions

What is the IUPAC name of 3-[2-propoxy-4-(trifluoromethyl)phenoxy]benzonitrile?
The IUPAC name of 3-[2-propoxy-4-(trifluoromethyl)phenoxy]benzonitrile (CID 175763417) is 3-[2-propoxy-4-(trifluoromethyl)phenoxy]benzonitrile.
What is the SMILES notation for 3-[2-propoxy-4-(trifluoromethyl)phenoxy]benzonitrile?
The canonical SMILES for 3-[2-propoxy-4-(trifluoromethyl)phenoxy]benzonitrile is CCCOc1cc(C(F)(F)F)ccc1Oc1cccc(C#N)c1.
What is the InChIKey of 3-[2-propoxy-4-(trifluoromethyl)phenoxy]benzonitrile?
The InChIKey is JDPJQXNPINWJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO2/c1-2-8-22-16-10-13(17(18,19)20)6-7-15(16)23-14-5-3-4-12(9-14)11-21/h3-7,9-10H,2,8H2,1H3.
What are the key properties of 3-[2-propoxy-4-(trifluoromethyl)phenoxy]benzonitrile?
3-[2-propoxy-4-(trifluoromethyl)phenoxy]benzonitrile has a molecular weight of 321.30 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-propoxy-4-(trifluoromethyl)phenoxy]benzonitrile is sourced from PubChem (CID 175763417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).