2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]amino]acetonitrile

C19H16F6N2O — CID 19968642

IUPAC2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]amino]acetonitrile
SMILESN#CCNC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C19H16F6N2O/c20-18(21,22)15-8-13(9-16(10-15)19(23,24)25)11-28-12-17(27-7-6-26)14-4-2-1-3-5-14/h1-5,8-10,17,27H,7,11-12H2
InChIKeyROLNWOZJMSEVAR-UHFFFAOYSA-N
MW402.34 g/mol
LogP5.10
Rot. Bonds7

About 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]amino]acetonitrile

2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]amino]acetonitrile (PubChem CID 19968642) has the molecular formula C19H16F6N2O and a molecular weight of 402.34 g/mol. Its IUPAC name is 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]amino]acetonitrile
PubChem CID19968642
Molecular FormulaC19H16F6N2O
Molecular Weight402.34 g/mol
Exact Mass402.12
IUPAC Name2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]amino]acetonitrile
SMILESN#CCNC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C19H16F6N2O/c20-18(21,22)15-8-13(9-16(10-15)19(23,24)25)11-28-12-17(27-7-6-26)14-4-2-1-3-5-14/h1-5,8-10,17,27H,7,11-12H2
InChIKeyROLNWOZJMSEVAR-UHFFFAOYSA-N
XLogP5.10
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.34
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]amino]acetonitrile?
The IUPAC name of 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]amino]acetonitrile (CID 19968642) is 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]amino]acetonitrile.
What is the SMILES notation for 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]amino]acetonitrile?
The canonical SMILES for 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]amino]acetonitrile is N#CCNC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]amino]acetonitrile?
The InChIKey is ROLNWOZJMSEVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F6N2O/c20-18(21,22)15-8-13(9-16(10-15)19(23,24)25)11-28-12-17(27-7-6-26)14-4-2-1-3-5-14/h1-5,8-10,17,27H,7,11-12H2.
What are the key properties of 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]amino]acetonitrile?
2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]amino]acetonitrile has a molecular weight of 402.34 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]amino]acetonitrile is sourced from PubChem (CID 19968642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).