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

C9H9BrF3N — CID 28574797

IUPAC4-bromo-3-methyl-N-(2,2,2-trifluoroethyl)aniline
SMILESCc1cc(NCC(F)(F)F)ccc1Br
InChIInChI=1S/C9H9BrF3N/c1-6-4-7(2-3-8(6)10)14-5-9(11,12)13/h2-4,14H,5H2,1H3
InChIKeyDBRMBSVHACTSAG-UHFFFAOYSA-N
MW268.08 g/mol
LogP3.73
Rot. Bonds2

About 4-bromo-3-methyl-N-(2,2,2-trifluoroethyl)aniline

4-bromo-3-methyl-N-(2,2,2-trifluoroethyl)aniline (PubChem CID 28574797) has the molecular formula C9H9BrF3N and a molecular weight of 268.08 g/mol. Its IUPAC name is 4-bromo-3-methyl-N-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound Name4-bromo-3-methyl-N-(2,2,2-trifluoroethyl)aniline
PubChem CID28574797
Molecular FormulaC9H9BrF3N
Molecular Weight268.08 g/mol
Exact Mass266.99
IUPAC Name4-bromo-3-methyl-N-(2,2,2-trifluoroethyl)aniline
SMILESCc1cc(NCC(F)(F)F)ccc1Br
InChIInChI=1S/C9H9BrF3N/c1-6-4-7(2-3-8(6)10)14-5-9(11,12)13/h2-4,14H,5H2,1H3
InChIKeyDBRMBSVHACTSAG-UHFFFAOYSA-N
XLogP3.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.08
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 4-bromo-3-methyl-N-(2,2,2-trifluoroethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-iodo-3-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 166607276
3-(4-bromo-3-methylanilino)-2-hydroxy-2-methylpropanoic acid
CID 104643683
4-bromo-N-ethyl-3-methylaniline;hydrochloride
CID 75530858
methyl 3-(4-bromo-3-methylanilino)-2,2-dimethylpropanoate
CID 79630296
N-[(4-bromo-3-methylphenyl)methyl]-2,2,2-trifluoroethanamine
CID 66472165
4-bromo-N-hexyl-3-methylaniline
CID 28877172
2-methyl-4-(2,2,2-trifluoroethylamino)benzenecarbothioamide
CID 81278451
2-bromo-5-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 82757110
4-bromo-3-methyl-N-(4-methylpentyl)aniline
CID 83155859
N-(4-bromo-3-methylphenyl)-N',N'-diethylethane-1,2-diamine
CID 28574811
4-bromo-N-(2-ethoxyethyl)-3-methylaniline
CID 43387860
2-(4-bromo-3-methylanilino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 109009815

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-N-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of 4-bromo-3-methyl-N-(2,2,2-trifluoroethyl)aniline (CID 28574797) is 4-bromo-3-methyl-N-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for 4-bromo-3-methyl-N-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for 4-bromo-3-methyl-N-(2,2,2-trifluoroethyl)aniline is Cc1cc(NCC(F)(F)F)ccc1Br.
What is the InChIKey of 4-bromo-3-methyl-N-(2,2,2-trifluoroethyl)aniline?
The InChIKey is DBRMBSVHACTSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3N/c1-6-4-7(2-3-8(6)10)14-5-9(11,12)13/h2-4,14H,5H2,1H3.
What are the key properties of 4-bromo-3-methyl-N-(2,2,2-trifluoroethyl)aniline?
4-bromo-3-methyl-N-(2,2,2-trifluoroethyl)aniline has a molecular weight of 268.08 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-N-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 28574797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).