4-(1-methoxy-3-phenoxypropan-2-yl)oxy-2-(trifluoromethyl)benzonitrile

C18H16F3NO3 — CID 11559375

IUPAC4-(1-methoxy-3-phenoxypropan-2-yl)oxy-2-(trifluoromethyl)benzonitrile
SMILESCOCC(COc1ccccc1)Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C18H16F3NO3/c1-23-11-16(12-24-14-5-3-2-4-6-14)25-15-8-7-13(10-22)17(9-15)18(19,20)21/h2-9,16H,11-12H2,1H3
InChIKeyRBOXZXMQMWPKSF-UHFFFAOYSA-N
MW351.32 g/mol
LogP4.05
Rot. Bonds7

About 4-(1-methoxy-3-phenoxypropan-2-yl)oxy-2-(trifluoromethyl)benzonitrile

4-(1-methoxy-3-phenoxypropan-2-yl)oxy-2-(trifluoromethyl)benzonitrile (PubChem CID 11559375) has the molecular formula C18H16F3NO3 and a molecular weight of 351.32 g/mol. Its IUPAC name is 4-(1-methoxy-3-phenoxypropan-2-yl)oxy-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(1-methoxy-3-phenoxypropan-2-yl)oxy-2-(trifluoromethyl)benzonitrile
PubChem CID11559375
Molecular FormulaC18H16F3NO3
Molecular Weight351.32 g/mol
Exact Mass351.11
IUPAC Name4-(1-methoxy-3-phenoxypropan-2-yl)oxy-2-(trifluoromethyl)benzonitrile
SMILESCOCC(COc1ccccc1)Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C18H16F3NO3/c1-23-11-16(12-24-14-5-3-2-4-6-14)25-15-8-7-13(10-22)17(9-15)18(19,20)21/h2-9,16H,11-12H2,1H3
InChIKeyRBOXZXMQMWPKSF-UHFFFAOYSA-N
XLogP4.05
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methoxy-3-phenoxypropan-2-yl)oxy-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(1-methoxy-3-phenoxypropan-2-yl)oxy-2-(trifluoromethyl)benzonitrile (CID 11559375) is 4-(1-methoxy-3-phenoxypropan-2-yl)oxy-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(1-methoxy-3-phenoxypropan-2-yl)oxy-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(1-methoxy-3-phenoxypropan-2-yl)oxy-2-(trifluoromethyl)benzonitrile is COCC(COc1ccccc1)Oc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-(1-methoxy-3-phenoxypropan-2-yl)oxy-2-(trifluoromethyl)benzonitrile?
The InChIKey is RBOXZXMQMWPKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO3/c1-23-11-16(12-24-14-5-3-2-4-6-14)25-15-8-7-13(10-22)17(9-15)18(19,20)21/h2-9,16H,11-12H2,1H3.
What are the key properties of 4-(1-methoxy-3-phenoxypropan-2-yl)oxy-2-(trifluoromethyl)benzonitrile?
4-(1-methoxy-3-phenoxypropan-2-yl)oxy-2-(trifluoromethyl)benzonitrile has a molecular weight of 351.32 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methoxy-3-phenoxypropan-2-yl)oxy-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 11559375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).