3-(3-bromoprop-1-enyl)-4-(trifluoromethyl)aniline

C10H9BrF3N — CID 169476062

IUPAC3-(3-bromoprop-1-enyl)-4-(trifluoromethyl)aniline
SMILESNc1ccc(C(F)(F)F)c(C=CCBr)c1
InChIInChI=1S/C10H9BrF3N/c11-5-1-2-7-6-8(15)3-4-9(7)10(12,13)14/h1-4,6H,5,15H2
InChIKeySQUGAGRLEJXLIV-UHFFFAOYSA-N
MW280.09 g/mol
LogP3.70
Rot. Bonds2

About 3-(3-bromoprop-1-enyl)-4-(trifluoromethyl)aniline

3-(3-bromoprop-1-enyl)-4-(trifluoromethyl)aniline (PubChem CID 169476062) has the molecular formula C10H9BrF3N and a molecular weight of 280.09 g/mol. Its IUPAC name is 3-(3-bromoprop-1-enyl)-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-(3-bromoprop-1-enyl)-4-(trifluoromethyl)aniline
PubChem CID169476062
Molecular FormulaC10H9BrF3N
Molecular Weight280.09 g/mol
Exact Mass278.99
IUPAC Name3-(3-bromoprop-1-enyl)-4-(trifluoromethyl)aniline
SMILESNc1ccc(C(F)(F)F)c(C=CCBr)c1
InChIInChI=1S/C10H9BrF3N/c11-5-1-2-7-6-8(15)3-4-9(7)10(12,13)14/h1-4,6H,5,15H2
InChIKeySQUGAGRLEJXLIV-UHFFFAOYSA-N
XLogP3.70
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.09
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromoprop-1-enyl)-4-(trifluoromethyl)aniline?
The IUPAC name of 3-(3-bromoprop-1-enyl)-4-(trifluoromethyl)aniline (CID 169476062) is 3-(3-bromoprop-1-enyl)-4-(trifluoromethyl)aniline.
What is the SMILES notation for 3-(3-bromoprop-1-enyl)-4-(trifluoromethyl)aniline?
The canonical SMILES for 3-(3-bromoprop-1-enyl)-4-(trifluoromethyl)aniline is Nc1ccc(C(F)(F)F)c(C=CCBr)c1.
What is the InChIKey of 3-(3-bromoprop-1-enyl)-4-(trifluoromethyl)aniline?
The InChIKey is SQUGAGRLEJXLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF3N/c11-5-1-2-7-6-8(15)3-4-9(7)10(12,13)14/h1-4,6H,5,15H2.
What are the key properties of 3-(3-bromoprop-1-enyl)-4-(trifluoromethyl)aniline?
3-(3-bromoprop-1-enyl)-4-(trifluoromethyl)aniline has a molecular weight of 280.09 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromoprop-1-enyl)-4-(trifluoromethyl)aniline is sourced from PubChem (CID 169476062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).