4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methyl-3-phenylbutanenitrile

C20H17F6NO — CID 86602763

IUPAC4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methyl-3-phenylbutanenitrile
SMILESCC(CC#N)(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C20H17F6NO/c1-18(7-8-27,15-5-3-2-4-6-15)13-28-12-14-9-16(19(21,22)23)11-17(10-14)20(24,25)26/h2-6,9-11H,7,12-13H2,1H3
InChIKeyOJUYZTAZDQGYGG-UHFFFAOYSA-N
MW401.35 g/mol
LogP6.11
Rot. Bonds6

About 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methyl-3-phenylbutanenitrile

4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methyl-3-phenylbutanenitrile (PubChem CID 86602763) has the molecular formula C20H17F6NO and a molecular weight of 401.35 g/mol. Its IUPAC name is 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methyl-3-phenylbutanenitrile.

Molecular Properties

Compound Name4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methyl-3-phenylbutanenitrile
PubChem CID86602763
Molecular FormulaC20H17F6NO
Molecular Weight401.35 g/mol
Exact Mass401.12
IUPAC Name4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methyl-3-phenylbutanenitrile
SMILESCC(CC#N)(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C20H17F6NO/c1-18(7-8-27,15-5-3-2-4-6-15)13-28-12-14-9-16(19(21,22)23)11-17(10-14)20(24,25)26/h2-6,9-11H,7,12-13H2,1H3
InChIKeyOJUYZTAZDQGYGG-UHFFFAOYSA-N
XLogP6.11
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.35
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-methyl-3-phenyl-4-[[3-(trifluoromethyl)phenyl]methoxy]butanal
CID 89058329
[(2S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-hydroxy-2-phenylpropyl] 2,2-dimethylpropanoate
CID 87870089
tert-butyl N-[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-oxo-2-phenylpropan-2-yl]carbamate
CID 58718555
(2S)-4-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylbutan-2-ol
CID 11625637
1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N,N,3-trimethyl-3-phenylbutan-1-amine
CID 87891731
(3S)-3-amino-3-phenylbutanenitrile
CID 130848361
tert-butyl 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylethyl]aziridine-1-carboxylate
CID 22960795
2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-phenylpyrrolidine
CID 19960152
1-[(3-fluorophenyl)methoxymethyl]-3,5-bis(trifluoromethyl)benzene
CID 87305693
tert-butyl N-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]carbamate
CID 22859116
4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylimidazolidin-2-one
CID 22960728
1-[2-methyl-1-[2-methyl-2-[3-(trifluoromethyl)phenyl]propoxy]propan-2-yl]-3-(trifluoromethyl)benzene
CID 57305563

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methyl-3-phenylbutanenitrile?
The IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methyl-3-phenylbutanenitrile (CID 86602763) is 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methyl-3-phenylbutanenitrile.
What is the SMILES notation for 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methyl-3-phenylbutanenitrile?
The canonical SMILES for 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methyl-3-phenylbutanenitrile is CC(CC#N)(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methyl-3-phenylbutanenitrile?
The InChIKey is OJUYZTAZDQGYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6NO/c1-18(7-8-27,15-5-3-2-4-6-15)13-28-12-14-9-16(19(21,22)23)11-17(10-14)20(24,25)26/h2-6,9-11H,7,12-13H2,1H3.
What are the key properties of 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methyl-3-phenylbutanenitrile?
4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methyl-3-phenylbutanenitrile has a molecular weight of 401.35 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methyl-3-phenylbutanenitrile is sourced from PubChem (CID 86602763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).