2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropanenitrile

C18H14F6N2O — CID 22960658

IUPAC2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropanenitrile
SMILESN#CC(N)(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C18H14F6N2O/c19-17(20,21)14-6-12(7-15(8-14)18(22,23)24)9-27-11-16(26,10-25)13-4-2-1-3-5-13/h1-8H,9,11,26H2
InChIKeyYXOBEPVRKBGNMB-UHFFFAOYSA-N
MW388.31 g/mol
LogP4.62
Rot. Bonds5

About 2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropanenitrile

2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropanenitrile (PubChem CID 22960658) has the molecular formula C18H14F6N2O and a molecular weight of 388.31 g/mol. Its IUPAC name is 2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropanenitrile.

Molecular Properties

Compound Name2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropanenitrile
PubChem CID22960658
Molecular FormulaC18H14F6N2O
Molecular Weight388.31 g/mol
Exact Mass388.10
IUPAC Name2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropanenitrile
SMILESN#CC(N)(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C18H14F6N2O/c19-17(20,21)14-6-12(7-15(8-14)18(22,23)24)9-27-11-16(26,10-25)13-4-2-1-3-5-13/h1-8H,9,11,26H2
InChIKeyYXOBEPVRKBGNMB-UHFFFAOYSA-N
XLogP4.62
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,5-Bis-trifluoromethyl-benzyloxy)-1-phenyl-ethylamine
CID 19968650
(S)-2-(3,5-Bis-trifluoromethyl-benzyloxy)-1-phenyl-ethylamine
CID 22859115
2-(3,5-Bis-trifluoromethyl-benzyloxy)-1-phenyl-propylamine(Diastereomer A)
CID 10339539
2-(3,5-Bis-trifluoromethyl-benzyloxy)-1-methyl-1-phenyl-ethylamine
CID 44326281
2-[1-(3,5-Bis-trifluoromethyl-phenyl)-ethoxy]-1-phenyl-ethylamine
CID 44326362
2-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-1-phenylcyclohexan-1-amine
CID 22360926
2-[[2,3-Bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylethanamine
CID 19968640
2-[[2-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]amino]acetonitrile
CID 19968642
2-[[2,3-Bis(trifluoromethyl)phenyl]methoxy]-1-phenylethanamine
CID 19968646
1-Phenyl-2-[[2-(trifluoromethyl)phenyl]methoxy]cyclohexan-1-amine
CID 22360936
3-[1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)propane-1,2-diamine
CID 22960662
3-[1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpropane-1,2-diamine
CID 22960663

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropanenitrile?
The IUPAC name of 2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropanenitrile (CID 22960658) is 2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropanenitrile.
What is the SMILES notation for 2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropanenitrile?
The canonical SMILES for 2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropanenitrile is N#CC(N)(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of 2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropanenitrile?
The InChIKey is YXOBEPVRKBGNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6N2O/c19-17(20,21)14-6-12(7-15(8-14)18(22,23)24)9-27-11-16(26,10-25)13-4-2-1-3-5-13/h1-8H,9,11,26H2.
What are the key properties of 2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropanenitrile?
2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropanenitrile has a molecular weight of 388.31 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropanenitrile is sourced from PubChem (CID 22960658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).