4-[3-(4-methoxyphenoxy)propyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile

C20H18F6N2O2 — CID 11718980

IUPAC4-[3-(4-methoxyphenoxy)propyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCOc1ccc(OCCCN(CC(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H18F6N2O2/c1-29-16-5-7-17(8-6-16)30-10-2-9-28(13-19(21,22)23)15-4-3-14(12-27)18(11-15)20(24,25)26/h3-8,11H,2,9-10,13H2,1H3
InChIKeyRQQLKXZMZYJIRX-UHFFFAOYSA-N
MW432.36 g/mol
LogP5.42
Rot. Bonds8

About 4-[3-(4-methoxyphenoxy)propyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile

4-[3-(4-methoxyphenoxy)propyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 11718980) has the molecular formula C20H18F6N2O2 and a molecular weight of 432.36 g/mol. Its IUPAC name is 4-[3-(4-methoxyphenoxy)propyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-(4-methoxyphenoxy)propyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID11718980
Molecular FormulaC20H18F6N2O2
Molecular Weight432.36 g/mol
Exact Mass432.13
IUPAC Name4-[3-(4-methoxyphenoxy)propyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCOc1ccc(OCCCN(CC(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H18F6N2O2/c1-29-16-5-7-17(8-6-16)30-10-2-9-28(13-19(21,22)23)15-4-3-14(12-27)18(11-15)20(24,25)26/h3-8,11H,2,9-10,13H2,1H3
InChIKeyRQQLKXZMZYJIRX-UHFFFAOYSA-N
XLogP5.42
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.36
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methoxyphenoxy)propyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-(4-methoxyphenoxy)propyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile (CID 11718980) is 4-[3-(4-methoxyphenoxy)propyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-(4-methoxyphenoxy)propyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-(4-methoxyphenoxy)propyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile is COc1ccc(OCCCN(CC(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[3-(4-methoxyphenoxy)propyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is RQQLKXZMZYJIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6N2O2/c1-29-16-5-7-17(8-6-16)30-10-2-9-28(13-19(21,22)23)15-4-3-14(12-27)18(11-15)20(24,25)26/h3-8,11H,2,9-10,13H2,1H3.
What are the key properties of 4-[3-(4-methoxyphenoxy)propyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
4-[3-(4-methoxyphenoxy)propyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 432.36 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methoxyphenoxy)propyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 11718980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).