N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]aniline

C23H17F8NO2 — CID 141062749

IUPACN-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]aniline
SMILESFC(F)(F)Oc1cccc(COc2cccc(NCc3cccc(C(F)(F)C(F)(F)F)c3)c2)c1
InChIInChI=1S/C23H17F8NO2/c24-21(25,22(26,27)28)17-6-1-4-15(10-17)13-32-18-7-3-8-19(12-18)33-14-16-5-2-9-20(11-16)34-23(29,30)31/h1-12,32H,13-14H2
InChIKeyRNMAMCDRDOYDLB-UHFFFAOYSA-N
MW491.38 g/mol
LogP7.43
Rot. Bonds8

About N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]aniline

N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]aniline (PubChem CID 141062749) has the molecular formula C23H17F8NO2 and a molecular weight of 491.38 g/mol. Its IUPAC name is N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]aniline.

Molecular Properties

Compound NameN-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]aniline
PubChem CID141062749
Molecular FormulaC23H17F8NO2
Molecular Weight491.38 g/mol
Exact Mass491.11
IUPAC NameN-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]aniline
SMILESFC(F)(F)Oc1cccc(COc2cccc(NCc3cccc(C(F)(F)C(F)(F)F)c3)c2)c1
InChIInChI=1S/C23H17F8NO2/c24-21(25,22(26,27)28)17-6-1-4-15(10-17)13-32-18-7-3-8-19(12-18)33-14-16-5-2-9-20(11-16)34-23(29,30)31/h1-12,32H,13-14H2
InChIKeyRNMAMCDRDOYDLB-UHFFFAOYSA-N
XLogP7.43
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.38
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]aniline?
The IUPAC name of N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]aniline (CID 141062749) is N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]aniline.
What is the SMILES notation for N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]aniline?
The canonical SMILES for N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]aniline is FC(F)(F)Oc1cccc(COc2cccc(NCc3cccc(C(F)(F)C(F)(F)F)c3)c2)c1.
What is the InChIKey of N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]aniline?
The InChIKey is RNMAMCDRDOYDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F8NO2/c24-21(25,22(26,27)28)17-6-1-4-15(10-17)13-32-18-7-3-8-19(12-18)33-14-16-5-2-9-20(11-16)34-23(29,30)31/h1-12,32H,13-14H2.
What are the key properties of N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]aniline?
N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]aniline has a molecular weight of 491.38 g/mol, XLogP of 7.43, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]aniline is sourced from PubChem (CID 141062749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).