3-(5-bromo-2-fluorophenoxy)-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline

C21H14BrF6NO — CID 141060031

IUPAC3-(5-bromo-2-fluorophenoxy)-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline
SMILESFc1ccc(Br)cc1Oc1cccc(NCc2cccc(C(F)(F)C(F)(F)F)c2)c1
InChIInChI=1S/C21H14BrF6NO/c22-15-7-8-18(23)19(10-15)30-17-6-2-5-16(11-17)29-12-13-3-1-4-14(9-13)20(24,25)21(26,27)28/h1-11,29H,12H2
InChIKeyYFVPLRJJVJVFQF-UHFFFAOYSA-N
MW490.24 g/mol
LogP7.65
Rot. Bonds6

About 3-(5-bromo-2-fluorophenoxy)-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline

3-(5-bromo-2-fluorophenoxy)-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline (PubChem CID 141060031) has the molecular formula C21H14BrF6NO and a molecular weight of 490.24 g/mol. Its IUPAC name is 3-(5-bromo-2-fluorophenoxy)-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline.

Molecular Properties

Compound Name3-(5-bromo-2-fluorophenoxy)-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline
PubChem CID141060031
Molecular FormulaC21H14BrF6NO
Molecular Weight490.24 g/mol
Exact Mass489.02
IUPAC Name3-(5-bromo-2-fluorophenoxy)-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline
SMILESFc1ccc(Br)cc1Oc1cccc(NCc2cccc(C(F)(F)C(F)(F)F)c2)c1
InChIInChI=1S/C21H14BrF6NO/c22-15-7-8-18(23)19(10-15)30-17-6-2-5-16(11-17)29-12-13-3-1-4-14(9-13)20(24,25)21(26,27)28/h1-11,29H,12H2
InChIKeyYFVPLRJJVJVFQF-UHFFFAOYSA-N
XLogP7.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.24
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-(5-bromo-2-fluorophenoxy)-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline?
The IUPAC name of 3-(5-bromo-2-fluorophenoxy)-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline (CID 141060031) is 3-(5-bromo-2-fluorophenoxy)-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline.
What is the SMILES notation for 3-(5-bromo-2-fluorophenoxy)-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline?
The canonical SMILES for 3-(5-bromo-2-fluorophenoxy)-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline is Fc1ccc(Br)cc1Oc1cccc(NCc2cccc(C(F)(F)C(F)(F)F)c2)c1.
What is the InChIKey of 3-(5-bromo-2-fluorophenoxy)-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline?
The InChIKey is YFVPLRJJVJVFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrF6NO/c22-15-7-8-18(23)19(10-15)30-17-6-2-5-16(11-17)29-12-13-3-1-4-14(9-13)20(24,25)21(26,27)28/h1-11,29H,12H2.
What are the key properties of 3-(5-bromo-2-fluorophenoxy)-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline?
3-(5-bromo-2-fluorophenoxy)-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline has a molecular weight of 490.24 g/mol, XLogP of 7.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-fluorophenoxy)-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline is sourced from PubChem (CID 141060031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).