3-bromo-N-(2,2,2-trifluoroethyl)aniline

C8H7BrF3N — CID 28581215

IUPAC3-bromo-N-(2,2,2-trifluoroethyl)aniline
SMILESFC(F)(F)CNc1cccc(Br)c1
InChIInChI=1S/C8H7BrF3N/c9-6-2-1-3-7(4-6)13-5-8(10,11)12/h1-4,13H,5H2
InChIKeyWJBNMALBHZQVDS-UHFFFAOYSA-N
MW254.05 g/mol
LogP3.42
Rot. Bonds2

About 3-bromo-N-(2,2,2-trifluoroethyl)aniline

3-bromo-N-(2,2,2-trifluoroethyl)aniline (PubChem CID 28581215) has the molecular formula C8H7BrF3N and a molecular weight of 254.05 g/mol. Its IUPAC name is 3-bromo-N-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound Name3-bromo-N-(2,2,2-trifluoroethyl)aniline
PubChem CID28581215
Molecular FormulaC8H7BrF3N
Molecular Weight254.05 g/mol
Exact Mass252.97
IUPAC Name3-bromo-N-(2,2,2-trifluoroethyl)aniline
SMILESFC(F)(F)CNc1cccc(Br)c1
InChIInChI=1S/C8H7BrF3N/c9-6-2-1-3-7(4-6)13-5-8(10,11)12/h1-4,13H,5H2
InChIKeyWJBNMALBHZQVDS-UHFFFAOYSA-N
XLogP3.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.05
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of 3-bromo-N-(2,2,2-trifluoroethyl)aniline (CID 28581215) is 3-bromo-N-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for 3-bromo-N-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for 3-bromo-N-(2,2,2-trifluoroethyl)aniline is FC(F)(F)CNc1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-(2,2,2-trifluoroethyl)aniline?
The InChIKey is WJBNMALBHZQVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF3N/c9-6-2-1-3-7(4-6)13-5-8(10,11)12/h1-4,13H,5H2.
What are the key properties of 3-bromo-N-(2,2,2-trifluoroethyl)aniline?
3-bromo-N-(2,2,2-trifluoroethyl)aniline has a molecular weight of 254.05 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 28581215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).