1-[4-bromo-2-(trifluoromethyl)phenyl]-N-ethyl-3-methylbut-2-en-1-amine

C14H17BrF3N — CID 79190197

IUPAC1-[4-bromo-2-(trifluoromethyl)phenyl]-N-ethyl-3-methylbut-2-en-1-amine
SMILESCCNC(C=C(C)C)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C14H17BrF3N/c1-4-19-13(7-9(2)3)11-6-5-10(15)8-12(11)14(16,17)18/h5-8,13,19H,4H2,1-3H3
InChIKeySWKBGDWYGFMCOI-UHFFFAOYSA-N
MW336.20 g/mol
LogP5.08
Rot. Bonds4

About 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-ethyl-3-methylbut-2-en-1-amine

1-[4-bromo-2-(trifluoromethyl)phenyl]-N-ethyl-3-methylbut-2-en-1-amine (PubChem CID 79190197) has the molecular formula C14H17BrF3N and a molecular weight of 336.20 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-ethyl-3-methylbut-2-en-1-amine.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethyl)phenyl]-N-ethyl-3-methylbut-2-en-1-amine
PubChem CID79190197
Molecular FormulaC14H17BrF3N
Molecular Weight336.20 g/mol
Exact Mass335.05
IUPAC Name1-[4-bromo-2-(trifluoromethyl)phenyl]-N-ethyl-3-methylbut-2-en-1-amine
SMILESCCNC(C=C(C)C)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C14H17BrF3N/c1-4-19-13(7-9(2)3)11-6-5-10(15)8-12(11)14(16,17)18/h5-8,13,19H,4H2,1-3H3
InChIKeySWKBGDWYGFMCOI-UHFFFAOYSA-N
XLogP5.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.20
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-ethyl-3-methylbut-2-en-1-amine 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

1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-N-propylbut-2-en-1-amine
CID 79190420
N-[(5-bromofuran-2-yl)-[4-bromo-2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 107332730
N-[[4-bromo-2-(trifluoromethyl)phenyl]-(2-methylthiophen-3-yl)methyl]ethanamine
CID 102832268
1-[4-bromo-2-(trifluoromethyl)phenyl]-N-propylpropan-1-amine
CID 63416304
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-N-propylbut-3-en-1-amine
CID 79177611
N-[[4-bromo-2-(trifluoromethyl)phenyl]-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 103130800
1-(4-chloro-2-methoxyphenyl)-N-ethyl-3-methylbut-2-en-1-amine
CID 105004549
1-(4-bromo-3-fluorophenyl)-N-ethyl-3-methylbut-2-en-1-amine
CID 105004964
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylidene-N-propylpentan-1-amine
CID 66037329
1-[4-bromo-2-(trifluoromethyl)phenyl]hexan-1-amine
CID 55187013
1-[4-bromo-2-(trifluoromethyl)phenyl]-2-ethoxyethanamine
CID 79574373
1-[4-bromo-2-(trifluoromethyl)phenyl]-2-methyl-N-propylpentan-1-amine
CID 107893458

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-ethyl-3-methylbut-2-en-1-amine?
The IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-ethyl-3-methylbut-2-en-1-amine (CID 79190197) is 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-ethyl-3-methylbut-2-en-1-amine.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-ethyl-3-methylbut-2-en-1-amine?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-ethyl-3-methylbut-2-en-1-amine is CCNC(C=C(C)C)c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-ethyl-3-methylbut-2-en-1-amine?
The InChIKey is SWKBGDWYGFMCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF3N/c1-4-19-13(7-9(2)3)11-6-5-10(15)8-12(11)14(16,17)18/h5-8,13,19H,4H2,1-3H3.
What are the key properties of 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-ethyl-3-methylbut-2-en-1-amine?
1-[4-bromo-2-(trifluoromethyl)phenyl]-N-ethyl-3-methylbut-2-en-1-amine has a molecular weight of 336.20 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-ethyl-3-methylbut-2-en-1-amine is sourced from PubChem (CID 79190197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).