2,2,2-trifluoro-1-[4-[3-[4-(2,2,2-trifluoroethanimidoyl)phenoxy]propoxy]phenyl]ethanamine

C19H18F6N2O2 — CID 134525764

IUPAC2,2,2-trifluoro-1-[4-[3-[4-(2,2,2-trifluoroethanimidoyl)phenoxy]propoxy]phenyl]ethanamine
SMILES[H]/N=C(\c1ccc(OCCCOc2ccc(C(N)C(F)(F)F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C19H18F6N2O2/c20-18(21,22)16(26)12-2-6-14(7-3-12)28-10-1-11-29-15-8-4-13(5-9-15)17(27)19(23,24)25/h2-9,16,27H,1,10-11,26H2/b27-17+
InChIKeyFWKIMVYYMXKDQC-WPWMEQJKSA-N
MW420.35 g/mol
LogP5.03
Rot. Bonds8

About 2,2,2-trifluoro-1-[4-[3-[4-(2,2,2-trifluoroethanimidoyl)phenoxy]propoxy]phenyl]ethanamine

2,2,2-trifluoro-1-[4-[3-[4-(2,2,2-trifluoroethanimidoyl)phenoxy]propoxy]phenyl]ethanamine (PubChem CID 134525764) has the molecular formula C19H18F6N2O2 and a molecular weight of 420.35 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[3-[4-(2,2,2-trifluoroethanimidoyl)phenoxy]propoxy]phenyl]ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-[3-[4-(2,2,2-trifluoroethanimidoyl)phenoxy]propoxy]phenyl]ethanamine
PubChem CID134525764
Molecular FormulaC19H18F6N2O2
Molecular Weight420.35 g/mol
Exact Mass420.13
IUPAC Name2,2,2-trifluoro-1-[4-[3-[4-(2,2,2-trifluoroethanimidoyl)phenoxy]propoxy]phenyl]ethanamine
SMILES[H]/N=C(\c1ccc(OCCCOc2ccc(C(N)C(F)(F)F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C19H18F6N2O2/c20-18(21,22)16(26)12-2-6-14(7-3-12)28-10-1-11-29-15-8-4-13(5-9-15)17(27)19(23,24)25/h2-9,16,27H,1,10-11,26H2/b27-17+
InChIKeyFWKIMVYYMXKDQC-WPWMEQJKSA-N
XLogP5.03
TPSA68.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.35
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-[3-[4-(2,2,2-trifluoroethanimidoyl)phenoxy]propoxy]phenyl]ethanamine?
The IUPAC name of 2,2,2-trifluoro-1-[4-[3-[4-(2,2,2-trifluoroethanimidoyl)phenoxy]propoxy]phenyl]ethanamine (CID 134525764) is 2,2,2-trifluoro-1-[4-[3-[4-(2,2,2-trifluoroethanimidoyl)phenoxy]propoxy]phenyl]ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-[3-[4-(2,2,2-trifluoroethanimidoyl)phenoxy]propoxy]phenyl]ethanamine?
The canonical SMILES for 2,2,2-trifluoro-1-[4-[3-[4-(2,2,2-trifluoroethanimidoyl)phenoxy]propoxy]phenyl]ethanamine is [H]/N=C(\c1ccc(OCCCOc2ccc(C(N)C(F)(F)F)cc2)cc1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[4-[3-[4-(2,2,2-trifluoroethanimidoyl)phenoxy]propoxy]phenyl]ethanamine?
The InChIKey is FWKIMVYYMXKDQC-WPWMEQJKSA-N. The full InChI is InChI=1S/C19H18F6N2O2/c20-18(21,22)16(26)12-2-6-14(7-3-12)28-10-1-11-29-15-8-4-13(5-9-15)17(27)19(23,24)25/h2-9,16,27H,1,10-11,26H2/b27-17+.
What are the key properties of 2,2,2-trifluoro-1-[4-[3-[4-(2,2,2-trifluoroethanimidoyl)phenoxy]propoxy]phenyl]ethanamine?
2,2,2-trifluoro-1-[4-[3-[4-(2,2,2-trifluoroethanimidoyl)phenoxy]propoxy]phenyl]ethanamine has a molecular weight of 420.35 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-[3-[4-(2,2,2-trifluoroethanimidoyl)phenoxy]propoxy]phenyl]ethanamine is sourced from PubChem (CID 134525764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).