2,4,6-tribromo-N-(3,3,3-trifluoropropyl)aniline

C9H7Br3F3N — CID 64554200

IUPAC2,4,6-tribromo-N-(3,3,3-trifluoropropyl)aniline
SMILESFC(F)(F)CCNc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C9H7Br3F3N/c10-5-3-6(11)8(7(12)4-5)16-2-1-9(13,14)15/h3-4,16H,1-2H2
InChIKeyGYCHDGXLCPSIRE-UHFFFAOYSA-N
MW425.87 g/mol
LogP5.34
Rot. Bonds3

About 2,4,6-tribromo-N-(3,3,3-trifluoropropyl)aniline

2,4,6-tribromo-N-(3,3,3-trifluoropropyl)aniline (PubChem CID 64554200) has the molecular formula C9H7Br3F3N and a molecular weight of 425.87 g/mol. Its IUPAC name is 2,4,6-tribromo-N-(3,3,3-trifluoropropyl)aniline.

Molecular Properties

Compound Name2,4,6-tribromo-N-(3,3,3-trifluoropropyl)aniline
PubChem CID64554200
Molecular FormulaC9H7Br3F3N
Molecular Weight425.87 g/mol
Exact Mass422.81
IUPAC Name2,4,6-tribromo-N-(3,3,3-trifluoropropyl)aniline
SMILESFC(F)(F)CCNc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C9H7Br3F3N/c10-5-3-6(11)8(7(12)4-5)16-2-1-9(13,14)15/h3-4,16H,1-2H2
InChIKeyGYCHDGXLCPSIRE-UHFFFAOYSA-N
XLogP5.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.87
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tribromo-N-(3,3,3-trifluoropropyl)aniline?
The IUPAC name of 2,4,6-tribromo-N-(3,3,3-trifluoropropyl)aniline (CID 64554200) is 2,4,6-tribromo-N-(3,3,3-trifluoropropyl)aniline.
What is the SMILES notation for 2,4,6-tribromo-N-(3,3,3-trifluoropropyl)aniline?
The canonical SMILES for 2,4,6-tribromo-N-(3,3,3-trifluoropropyl)aniline is FC(F)(F)CCNc1c(Br)cc(Br)cc1Br.
What is the InChIKey of 2,4,6-tribromo-N-(3,3,3-trifluoropropyl)aniline?
The InChIKey is GYCHDGXLCPSIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br3F3N/c10-5-3-6(11)8(7(12)4-5)16-2-1-9(13,14)15/h3-4,16H,1-2H2.
What are the key properties of 2,4,6-tribromo-N-(3,3,3-trifluoropropyl)aniline?
2,4,6-tribromo-N-(3,3,3-trifluoropropyl)aniline has a molecular weight of 425.87 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tribromo-N-(3,3,3-trifluoropropyl)aniline is sourced from PubChem (CID 64554200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).