4-[3-[4-(2H-azirin-3-yl)-3-(trifluoromethyl)phenoxy]-3-methylbutoxy]-2-(trifluoromethyl)benzonitrile

C22H18F6N2O2 — CID 162581466

IUPAC4-[3-[4-(2H-azirin-3-yl)-3-(trifluoromethyl)phenoxy]-3-methylbutoxy]-2-(trifluoromethyl)benzonitrile
SMILESCC(C)(CCOc1ccc(C#N)c(C(F)(F)F)c1)Oc1ccc(C2=NC2)c(C(F)(F)F)c1
InChIInChI=1S/C22H18F6N2O2/c1-20(2,7-8-31-14-4-3-13(11-29)17(9-14)21(23,24)25)32-15-5-6-16(19-12-30-19)18(10-15)22(26,27)28/h3-6,9-10H,7-8,12H2,1-2H3
InChIKeyUBHOXFXJCMIZAX-UHFFFAOYSA-N
MW456.39 g/mol
LogP6.03
Rot. Bonds7

About 4-[3-[4-(2H-azirin-3-yl)-3-(trifluoromethyl)phenoxy]-3-methylbutoxy]-2-(trifluoromethyl)benzonitrile

4-[3-[4-(2H-azirin-3-yl)-3-(trifluoromethyl)phenoxy]-3-methylbutoxy]-2-(trifluoromethyl)benzonitrile (PubChem CID 162581466) has the molecular formula C22H18F6N2O2 and a molecular weight of 456.39 g/mol. Its IUPAC name is 4-[3-[4-(2H-azirin-3-yl)-3-(trifluoromethyl)phenoxy]-3-methylbutoxy]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-[4-(2H-azirin-3-yl)-3-(trifluoromethyl)phenoxy]-3-methylbutoxy]-2-(trifluoromethyl)benzonitrile
PubChem CID162581466
Molecular FormulaC22H18F6N2O2
Molecular Weight456.39 g/mol
Exact Mass456.13
IUPAC Name4-[3-[4-(2H-azirin-3-yl)-3-(trifluoromethyl)phenoxy]-3-methylbutoxy]-2-(trifluoromethyl)benzonitrile
SMILESCC(C)(CCOc1ccc(C#N)c(C(F)(F)F)c1)Oc1ccc(C2=NC2)c(C(F)(F)F)c1
InChIInChI=1S/C22H18F6N2O2/c1-20(2,7-8-31-14-4-3-13(11-29)17(9-14)21(23,24)25)32-15-5-6-16(19-12-30-19)18(10-15)22(26,27)28/h3-6,9-10H,7-8,12H2,1-2H3
InChIKeyUBHOXFXJCMIZAX-UHFFFAOYSA-N
XLogP6.03
TPSA54.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.39
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2H-azirin-3-yl)-3-(trifluoromethyl)phenoxy]-3-methylbutoxy]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-[4-(2H-azirin-3-yl)-3-(trifluoromethyl)phenoxy]-3-methylbutoxy]-2-(trifluoromethyl)benzonitrile (CID 162581466) is 4-[3-[4-(2H-azirin-3-yl)-3-(trifluoromethyl)phenoxy]-3-methylbutoxy]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-[4-(2H-azirin-3-yl)-3-(trifluoromethyl)phenoxy]-3-methylbutoxy]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-[4-(2H-azirin-3-yl)-3-(trifluoromethyl)phenoxy]-3-methylbutoxy]-2-(trifluoromethyl)benzonitrile is CC(C)(CCOc1ccc(C#N)c(C(F)(F)F)c1)Oc1ccc(C2=NC2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[3-[4-(2H-azirin-3-yl)-3-(trifluoromethyl)phenoxy]-3-methylbutoxy]-2-(trifluoromethyl)benzonitrile?
The InChIKey is UBHOXFXJCMIZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F6N2O2/c1-20(2,7-8-31-14-4-3-13(11-29)17(9-14)21(23,24)25)32-15-5-6-16(19-12-30-19)18(10-15)22(26,27)28/h3-6,9-10H,7-8,12H2,1-2H3.
What are the key properties of 4-[3-[4-(2H-azirin-3-yl)-3-(trifluoromethyl)phenoxy]-3-methylbutoxy]-2-(trifluoromethyl)benzonitrile?
4-[3-[4-(2H-azirin-3-yl)-3-(trifluoromethyl)phenoxy]-3-methylbutoxy]-2-(trifluoromethyl)benzonitrile has a molecular weight of 456.39 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2H-azirin-3-yl)-3-(trifluoromethyl)phenoxy]-3-methylbutoxy]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 162581466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).