2,2,2-trichloro-N-(furan-2-ylmethyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]ethanamine

C21H17Cl3F3NO3 — CID 13061814

IUPAC2,2,2-trichloro-N-(furan-2-ylmethyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]ethanamine
SMILESFC(F)(F)Oc1ccc(COc2ccc(C(NCc3ccco3)C(Cl)(Cl)Cl)cc2)cc1
InChIInChI=1S/C21H17Cl3F3NO3/c22-20(23,24)19(28-12-18-2-1-11-29-18)15-5-9-16(10-6-15)30-13-14-3-7-17(8-4-14)31-21(25,26)27/h1-11,19,28H,12-13H2
InChIKeyPVEYLZHTEYRIGI-UHFFFAOYSA-N
MW494.72 g/mol
LogP6.96
Rot. Bonds8

About 2,2,2-trichloro-N-(furan-2-ylmethyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]ethanamine

2,2,2-trichloro-N-(furan-2-ylmethyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]ethanamine (PubChem CID 13061814) has the molecular formula C21H17Cl3F3NO3 and a molecular weight of 494.72 g/mol. Its IUPAC name is 2,2,2-trichloro-N-(furan-2-ylmethyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]ethanamine.

Molecular Properties

Compound Name2,2,2-trichloro-N-(furan-2-ylmethyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]ethanamine
PubChem CID13061814
Molecular FormulaC21H17Cl3F3NO3
Molecular Weight494.72 g/mol
Exact Mass493.02
IUPAC Name2,2,2-trichloro-N-(furan-2-ylmethyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]ethanamine
SMILESFC(F)(F)Oc1ccc(COc2ccc(C(NCc3ccco3)C(Cl)(Cl)Cl)cc2)cc1
InChIInChI=1S/C21H17Cl3F3NO3/c22-20(23,24)19(28-12-18-2-1-11-29-18)15-5-9-16(10-6-15)30-13-14-3-7-17(8-4-14)31-21(25,26)27/h1-11,19,28H,12-13H2
InChIKeyPVEYLZHTEYRIGI-UHFFFAOYSA-N
XLogP6.96
TPSA43.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.72
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-(furan-2-ylmethyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]ethanamine?
The IUPAC name of 2,2,2-trichloro-N-(furan-2-ylmethyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]ethanamine (CID 13061814) is 2,2,2-trichloro-N-(furan-2-ylmethyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]ethanamine.
What is the SMILES notation for 2,2,2-trichloro-N-(furan-2-ylmethyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]ethanamine?
The canonical SMILES for 2,2,2-trichloro-N-(furan-2-ylmethyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]ethanamine is FC(F)(F)Oc1ccc(COc2ccc(C(NCc3ccco3)C(Cl)(Cl)Cl)cc2)cc1.
What is the InChIKey of 2,2,2-trichloro-N-(furan-2-ylmethyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]ethanamine?
The InChIKey is PVEYLZHTEYRIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl3F3NO3/c22-20(23,24)19(28-12-18-2-1-11-29-18)15-5-9-16(10-6-15)30-13-14-3-7-17(8-4-14)31-21(25,26)27/h1-11,19,28H,12-13H2.
What are the key properties of 2,2,2-trichloro-N-(furan-2-ylmethyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]ethanamine?
2,2,2-trichloro-N-(furan-2-ylmethyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]ethanamine has a molecular weight of 494.72 g/mol, XLogP of 6.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-(furan-2-ylmethyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]ethanamine is sourced from PubChem (CID 13061814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).