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

C18H16F3NO3 — CID 11681847

IUPAC4-[(2S)-1-methoxy-3-phenoxypropan-2-yl]oxy-2-(trifluoromethyl)benzonitrile
SMILESCOC[C@@H](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/t16-/m0/s1
InChIKeyRBOXZXMQMWPKSF-INIZCTEOSA-N
MW351.32 g/mol
LogP4.05
Rot. Bonds7

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

4-[(2S)-1-methoxy-3-phenoxypropan-2-yl]oxy-2-(trifluoromethyl)benzonitrile (PubChem CID 11681847) has the molecular formula C18H16F3NO3 and a molecular weight of 351.32 g/mol. Its IUPAC name is 4-[(2S)-1-methoxy-3-phenoxypropan-2-yl]oxy-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(2S)-1-methoxy-3-phenoxypropan-2-yl]oxy-2-(trifluoromethyl)benzonitrile
PubChem CID11681847
Molecular FormulaC18H16F3NO3
Molecular Weight351.32 g/mol
Exact Mass351.11
IUPAC Name4-[(2S)-1-methoxy-3-phenoxypropan-2-yl]oxy-2-(trifluoromethyl)benzonitrile
SMILESCOC[C@@H](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/t16-/m0/s1
InChIKeyRBOXZXMQMWPKSF-INIZCTEOSA-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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Related Compounds

4-(1-hydroxy-3-phenoxypropan-2-yl)oxy-2-(trifluoromethyl)benzonitrile
CID 11709805
4-[1-[4-(aminomethyl)-3-(trifluoromethyl)phenoxy]pentan-2-yloxy]-2-(trifluoromethyl)benzonitrile
CID 143126220
4-(3-methoxypropoxy)-2-(trifluoromethyl)benzonitrile
CID 54936581
4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]propoxy]-2-(trifluoromethyl)benzonitrile
CID 11546106
4-(2-hydroxyethoxy)-2-(trifluoromethyl)benzonitrile
CID 43138569
4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]hexoxy]-2-(trifluoromethyl)benzonitrile
CID 11662506
4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)benzonitrile
CID 11517854
4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)benzonitrile
CID 61102092
4-(4-hydroxypentoxy)-2-(trifluoromethyl)benzonitrile
CID 11448692
4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]but-1-enoxy]-2-(trifluoromethyl)benzonitrile
CID 90949781
4-(4,4,4-trifluorobutoxy)-2-(trifluoromethyl)benzonitrile
CID 82788933
4-[2-[4-(methyliminomethyl)-3-(trifluoromethyl)phenoxy]but-3-enoxy]-2-(trifluoromethyl)benzonitrile
CID 162581460

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-methoxy-3-phenoxypropan-2-yl]oxy-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(2S)-1-methoxy-3-phenoxypropan-2-yl]oxy-2-(trifluoromethyl)benzonitrile (CID 11681847) is 4-[(2S)-1-methoxy-3-phenoxypropan-2-yl]oxy-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(2S)-1-methoxy-3-phenoxypropan-2-yl]oxy-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(2S)-1-methoxy-3-phenoxypropan-2-yl]oxy-2-(trifluoromethyl)benzonitrile is COC[C@@H](COc1ccccc1)Oc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(2S)-1-methoxy-3-phenoxypropan-2-yl]oxy-2-(trifluoromethyl)benzonitrile?
The InChIKey is RBOXZXMQMWPKSF-INIZCTEOSA-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/t16-/m0/s1.
What are the key properties of 4-[(2S)-1-methoxy-3-phenoxypropan-2-yl]oxy-2-(trifluoromethyl)benzonitrile?
4-[(2S)-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-[(2S)-1-methoxy-3-phenoxypropan-2-yl]oxy-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 11681847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).