2-[5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]acetonitrile

C23H21F6NO2 — CID 22394512

IUPAC2-[5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]acetonitrile
SMILESCC(OC1COCC(CC#N)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H21F6NO2/c1-14(17-9-18(22(24,25)26)11-19(10-17)23(27,28)29)32-20-13-31-12-16(7-8-30)21(20)15-5-3-2-4-6-15/h2-6,9-11,14,16,20-21H,7,12-13H2,1H3
InChIKeyOLYBZEMUQKUHTI-UHFFFAOYSA-N
MW457.41 g/mol
LogP6.51
Rot. Bonds5

About 2-[5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]acetonitrile

2-[5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]acetonitrile (PubChem CID 22394512) has the molecular formula C23H21F6NO2 and a molecular weight of 457.41 g/mol. Its IUPAC name is 2-[5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]acetonitrile
PubChem CID22394512
Molecular FormulaC23H21F6NO2
Molecular Weight457.41 g/mol
Exact Mass457.15
IUPAC Name2-[5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]acetonitrile
SMILESCC(OC1COCC(CC#N)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H21F6NO2/c1-14(17-9-18(22(24,25)26)11-19(10-17)23(27,28)29)32-20-13-31-12-16(7-8-30)21(20)15-5-3-2-4-6-15/h2-6,9-11,14,16,20-21H,7,12-13H2,1H3
InChIKeyOLYBZEMUQKUHTI-UHFFFAOYSA-N
XLogP6.51
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.41
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R,5S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxane-3-carbaldehyde
CID 87972688
ethyl (3R)-1-[[(3S,4R,5S)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]methyl]-3-methylpiperidine-3-carboxylate
CID 90935980
(3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine
CID 86606034
4-(azidomethyl)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxane
CID 85046351
(2R,3R,4R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-isocyanato-3-phenyloxane
CID 57130745
3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylcyclopentane-1-carbonyl azide
CID 139985135
(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-methylidene-4-phenyloxan-2-one
CID 87973258
1-[[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]methyl]pyrrolidine
CID 22885687
2-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]-1H-imidazole
CID 18419669
2-amino-1-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 87795748
(2R)-2-[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-1-methylazetidine
CID 10005676
2-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]-1H-imidazole
CID 18419663

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]acetonitrile?
The IUPAC name of 2-[5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]acetonitrile (CID 22394512) is 2-[5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]acetonitrile.
What is the SMILES notation for 2-[5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]acetonitrile?
The canonical SMILES for 2-[5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]acetonitrile is CC(OC1COCC(CC#N)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]acetonitrile?
The InChIKey is OLYBZEMUQKUHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F6NO2/c1-14(17-9-18(22(24,25)26)11-19(10-17)23(27,28)29)32-20-13-31-12-16(7-8-30)21(20)15-5-3-2-4-6-15/h2-6,9-11,14,16,20-21H,7,12-13H2,1H3.
What are the key properties of 2-[5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]acetonitrile?
2-[5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]acetonitrile has a molecular weight of 457.41 g/mol, XLogP of 6.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]acetonitrile is sourced from PubChem (CID 22394512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).