2-bromo-3,5-bis(trifluoromethyl)aniline

C8H4BrF6N — CID 4305448

IUPAC2-bromo-3,5-bis(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)cc(C(F)(F)F)c1Br
InChIInChI=1S/C8H4BrF6N/c9-6-4(8(13,14)15)1-3(2-5(6)16)7(10,11)12/h1-2H,16H2
InChIKeyJFWWJFXUVIYKTC-UHFFFAOYSA-N
MW308.02 g/mol
LogP4.07
Rot. Bonds

About 2-bromo-3,5-bis(trifluoromethyl)aniline

2-bromo-3,5-bis(trifluoromethyl)aniline (PubChem CID 4305448) has the molecular formula C8H4BrF6N and a molecular weight of 308.02 g/mol. Its IUPAC name is 2-bromo-3,5-bis(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-bromo-3,5-bis(trifluoromethyl)aniline
PubChem CID4305448
Molecular FormulaC8H4BrF6N
Molecular Weight308.02 g/mol
Exact Mass306.94
IUPAC Name2-bromo-3,5-bis(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)cc(C(F)(F)F)c1Br
InChIInChI=1S/C8H4BrF6N/c9-6-4(8(13,14)15)1-3(2-5(6)16)7(10,11)12/h1-2H,16H2
InChIKeyJFWWJFXUVIYKTC-UHFFFAOYSA-N
XLogP4.07
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.02
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3,5-bis(trifluoromethyl)aniline?
The IUPAC name of 2-bromo-3,5-bis(trifluoromethyl)aniline (CID 4305448) is 2-bromo-3,5-bis(trifluoromethyl)aniline.
What is the SMILES notation for 2-bromo-3,5-bis(trifluoromethyl)aniline?
The canonical SMILES for 2-bromo-3,5-bis(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1Br.
What is the InChIKey of 2-bromo-3,5-bis(trifluoromethyl)aniline?
The InChIKey is JFWWJFXUVIYKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF6N/c9-6-4(8(13,14)15)1-3(2-5(6)16)7(10,11)12/h1-2H,16H2.
What are the key properties of 2-bromo-3,5-bis(trifluoromethyl)aniline?
2-bromo-3,5-bis(trifluoromethyl)aniline has a molecular weight of 308.02 g/mol, XLogP of 4.07, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,5-bis(trifluoromethyl)aniline is sourced from PubChem (CID 4305448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).