(2S)-2-[(2S)-2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]-2-(3-phenoxyphenyl)acetonitrile

C25H22F3NO3 — CID 67877867

IUPAC(2S)-2-[(2S)-2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]-2-(3-phenoxyphenyl)acetonitrile
SMILESCCOc1ccc([C@@H](CO[C@H](C#N)c2cccc(Oc3ccccc3)c2)C(F)(F)F)cc1
InChIInChI=1S/C25H22F3NO3/c1-2-30-20-13-11-18(12-14-20)23(25(26,27)28)17-31-24(16-29)19-7-6-10-22(15-19)32-21-8-4-3-5-9-21/h3-15,23-24H,2,17H2,1H3/t23-,24-/m1/s1
InChIKeyKZVGYTPIDSSWLB-DNQXCXABSA-N
MW441.45 g/mol
LogP6.80
Rot. Bonds9

About (2S)-2-[(2S)-2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]-2-(3-phenoxyphenyl)acetonitrile

(2S)-2-[(2S)-2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]-2-(3-phenoxyphenyl)acetonitrile (PubChem CID 67877867) has the molecular formula C25H22F3NO3 and a molecular weight of 441.45 g/mol. Its IUPAC name is (2S)-2-[(2S)-2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]-2-(3-phenoxyphenyl)acetonitrile.

Molecular Properties

Compound Name(2S)-2-[(2S)-2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]-2-(3-phenoxyphenyl)acetonitrile
PubChem CID67877867
Molecular FormulaC25H22F3NO3
Molecular Weight441.45 g/mol
Exact Mass441.16
IUPAC Name(2S)-2-[(2S)-2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]-2-(3-phenoxyphenyl)acetonitrile
SMILESCCOc1ccc([C@@H](CO[C@H](C#N)c2cccc(Oc3ccccc3)c2)C(F)(F)F)cc1
InChIInChI=1S/C25H22F3NO3/c1-2-30-20-13-11-18(12-14-20)23(25(26,27)28)17-31-24(16-29)19-7-6-10-22(15-19)32-21-8-4-3-5-9-21/h3-15,23-24H,2,17H2,1H3/t23-,24-/m1/s1
InChIKeyKZVGYTPIDSSWLB-DNQXCXABSA-N
XLogP6.80
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.45
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(2S)-2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]-2-(3-phenoxyphenyl)acetonitrile with MolForge

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Related Compounds

[cyano-(3-phenoxyphenyl)methyl] ethyl carbonate
CID 13307555
1-ethoxy-4-[1,1,1-trifluoro-3-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]propan-2-yl]benzene
CID 14580816
2-ethoxy-2-(4-ethoxyphenyl)acetonitrile
CID 66072555
[(R)-cyano-(3-phenoxyphenyl)methyl] butanoate
CID 11266404
(2R)-2-(4-ethoxyphenoxy)-2-phenylacetonitrile
CID 174633884
(2R)-2-(3-phenoxyphenyl)-2-trimethylsilyloxyacetonitrile
CID 10935387
[cyano-(3-phenoxyphenyl)methyl] 3-methyl-2-(propan-2-yloxymethyl)butanoate
CID 12874290
2-[hydroxy-(3-phenoxyphenyl)methyl]-2-methylbutanenitrile
CID 79124896
[cyano-(3-phenoxyphenyl)methyl] 2-chloro-1-(4-ethoxy-2-methylphenyl)-2-methylcyclopropane-1-carboxylate
CID 149348364
(2S)-2-(3-phenoxyphenyl)propanenitrile
CID 90362403
6-(4-ethoxyphenyl)-6-methyl-3-(3-phenoxyphenyl)hept-4-ynoic acid
CID 70476258
[cyano-(3-phenoxyphenyl)methyl] 2,2,3-trimethyl-3-(trifluoromethyl)cyclopropane-1-carboxylate
CID 12953348

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]-2-(3-phenoxyphenyl)acetonitrile?
The IUPAC name of (2S)-2-[(2S)-2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]-2-(3-phenoxyphenyl)acetonitrile (CID 67877867) is (2S)-2-[(2S)-2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]-2-(3-phenoxyphenyl)acetonitrile.
What is the SMILES notation for (2S)-2-[(2S)-2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]-2-(3-phenoxyphenyl)acetonitrile?
The canonical SMILES for (2S)-2-[(2S)-2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]-2-(3-phenoxyphenyl)acetonitrile is CCOc1ccc([C@@H](CO[C@H](C#N)c2cccc(Oc3ccccc3)c2)C(F)(F)F)cc1.
What is the InChIKey of (2S)-2-[(2S)-2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]-2-(3-phenoxyphenyl)acetonitrile?
The InChIKey is KZVGYTPIDSSWLB-DNQXCXABSA-N. The full InChI is InChI=1S/C25H22F3NO3/c1-2-30-20-13-11-18(12-14-20)23(25(26,27)28)17-31-24(16-29)19-7-6-10-22(15-19)32-21-8-4-3-5-9-21/h3-15,23-24H,2,17H2,1H3/t23-,24-/m1/s1.
What are the key properties of (2S)-2-[(2S)-2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]-2-(3-phenoxyphenyl)acetonitrile?
(2S)-2-[(2S)-2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]-2-(3-phenoxyphenyl)acetonitrile has a molecular weight of 441.45 g/mol, XLogP of 6.80, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]-2-(3-phenoxyphenyl)acetonitrile is sourced from PubChem (CID 67877867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).