3-bromo-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]aniline

C15H12BrF4NO — CID 11036219

IUPAC3-bromo-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]aniline
SMILESFC(F)C(F)(F)Oc1cccc(CNc2cccc(Br)c2)c1
InChIInChI=1S/C15H12BrF4NO/c16-11-4-2-5-12(8-11)21-9-10-3-1-6-13(7-10)22-15(19,20)14(17)18/h1-8,14,21H,9H2
InChIKeyJFFTZAKGWGBTPV-UHFFFAOYSA-N
MW378.16 g/mol
LogP5.30
Rot. Bonds6

About 3-bromo-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]aniline

3-bromo-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]aniline (PubChem CID 11036219) has the molecular formula C15H12BrF4NO and a molecular weight of 378.16 g/mol. Its IUPAC name is 3-bromo-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]aniline.

Molecular Properties

Compound Name3-bromo-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]aniline
PubChem CID11036219
Molecular FormulaC15H12BrF4NO
Molecular Weight378.16 g/mol
Exact Mass377.00
IUPAC Name3-bromo-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]aniline
SMILESFC(F)C(F)(F)Oc1cccc(CNc2cccc(Br)c2)c1
InChIInChI=1S/C15H12BrF4NO/c16-11-4-2-5-12(8-11)21-9-10-3-1-6-13(7-10)22-15(19,20)14(17)18/h1-8,14,21H,9H2
InChIKeyJFFTZAKGWGBTPV-UHFFFAOYSA-N
XLogP5.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.16
LogP ≤ 55.30
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-bromo-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]aniline?
The IUPAC name of 3-bromo-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]aniline (CID 11036219) is 3-bromo-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]aniline.
What is the SMILES notation for 3-bromo-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]aniline?
The canonical SMILES for 3-bromo-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]aniline is FC(F)C(F)(F)Oc1cccc(CNc2cccc(Br)c2)c1.
What is the InChIKey of 3-bromo-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]aniline?
The InChIKey is JFFTZAKGWGBTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF4NO/c16-11-4-2-5-12(8-11)21-9-10-3-1-6-13(7-10)22-15(19,20)14(17)18/h1-8,14,21H,9H2.
What are the key properties of 3-bromo-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]aniline?
3-bromo-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]aniline has a molecular weight of 378.16 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]aniline is sourced from PubChem (CID 11036219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).