4-bromo-3-methyl-5-(trifluoromethyl)aniline

C8H7BrF3N — CID 58290597

IUPAC4-bromo-3-methyl-5-(trifluoromethyl)aniline
SMILESCc1cc(N)cc(C(F)(F)F)c1Br
InChIInChI=1S/C8H7BrF3N/c1-4-2-5(13)3-6(7(4)9)8(10,11)12/h2-3H,13H2,1H3
InChIKeySFOXCCYBGBRBTK-UHFFFAOYSA-N
MW254.05 g/mol
LogP3.36
Rot. Bonds

About 4-bromo-3-methyl-5-(trifluoromethyl)aniline

4-bromo-3-methyl-5-(trifluoromethyl)aniline (PubChem CID 58290597) has the molecular formula C8H7BrF3N and a molecular weight of 254.05 g/mol. Its IUPAC name is 4-bromo-3-methyl-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-3-methyl-5-(trifluoromethyl)aniline
PubChem CID58290597
Molecular FormulaC8H7BrF3N
Molecular Weight254.05 g/mol
Exact Mass252.97
IUPAC Name4-bromo-3-methyl-5-(trifluoromethyl)aniline
SMILESCc1cc(N)cc(C(F)(F)F)c1Br
InChIInChI=1S/C8H7BrF3N/c1-4-2-5(13)3-6(7(4)9)8(10,11)12/h2-3H,13H2,1H3
InChIKeySFOXCCYBGBRBTK-UHFFFAOYSA-N
XLogP3.36
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.05
LogP ≤ 53.36
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 4-bromo-3-methyl-5-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-3-methyl-5-(trifluoromethyl)aniline (CID 58290597) is 4-bromo-3-methyl-5-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-3-methyl-5-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-3-methyl-5-(trifluoromethyl)aniline is Cc1cc(N)cc(C(F)(F)F)c1Br.
What is the InChIKey of 4-bromo-3-methyl-5-(trifluoromethyl)aniline?
The InChIKey is SFOXCCYBGBRBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF3N/c1-4-2-5(13)3-6(7(4)9)8(10,11)12/h2-3H,13H2,1H3.
What are the key properties of 4-bromo-3-methyl-5-(trifluoromethyl)aniline?
4-bromo-3-methyl-5-(trifluoromethyl)aniline has a molecular weight of 254.05 g/mol, XLogP of 3.36, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-5-(trifluoromethyl)aniline is sourced from PubChem (CID 58290597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).