4-bromo-2-fluoro-N-methyl-N-(trifluoromethyl)aniline

C8H6BrF4N — CID 100993577

IUPAC4-bromo-2-fluoro-N-methyl-N-(trifluoromethyl)aniline
SMILESCN(c1ccc(Br)cc1F)C(F)(F)F
InChIInChI=1S/C8H6BrF4N/c1-14(8(11,12)13)7-3-2-5(9)4-6(7)10/h2-4H,1H3
InChIKeyUDEHECGPMQJHHE-UHFFFAOYSA-N
MW272.04 g/mol
LogP3.54
Rot. Bonds1

About 4-bromo-2-fluoro-N-methyl-N-(trifluoromethyl)aniline

4-bromo-2-fluoro-N-methyl-N-(trifluoromethyl)aniline (PubChem CID 100993577) has the molecular formula C8H6BrF4N and a molecular weight of 272.04 g/mol. Its IUPAC name is 4-bromo-2-fluoro-N-methyl-N-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-2-fluoro-N-methyl-N-(trifluoromethyl)aniline
PubChem CID100993577
Molecular FormulaC8H6BrF4N
Molecular Weight272.04 g/mol
Exact Mass270.96
IUPAC Name4-bromo-2-fluoro-N-methyl-N-(trifluoromethyl)aniline
SMILESCN(c1ccc(Br)cc1F)C(F)(F)F
InChIInChI=1S/C8H6BrF4N/c1-14(8(11,12)13)7-3-2-5(9)4-6(7)10/h2-4H,1H3
InChIKeyUDEHECGPMQJHHE-UHFFFAOYSA-N
XLogP3.54
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.04
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-N-methyl-N-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-2-fluoro-N-methyl-N-(trifluoromethyl)aniline (CID 100993577) is 4-bromo-2-fluoro-N-methyl-N-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-2-fluoro-N-methyl-N-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-2-fluoro-N-methyl-N-(trifluoromethyl)aniline is CN(c1ccc(Br)cc1F)C(F)(F)F.
What is the InChIKey of 4-bromo-2-fluoro-N-methyl-N-(trifluoromethyl)aniline?
The InChIKey is UDEHECGPMQJHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF4N/c1-14(8(11,12)13)7-3-2-5(9)4-6(7)10/h2-4H,1H3.
What are the key properties of 4-bromo-2-fluoro-N-methyl-N-(trifluoromethyl)aniline?
4-bromo-2-fluoro-N-methyl-N-(trifluoromethyl)aniline has a molecular weight of 272.04 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-N-methyl-N-(trifluoromethyl)aniline is sourced from PubChem (CID 100993577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).