4-(3-bromoprop-1-enyl)-2-(trifluoromethoxy)aniline

C10H9BrF3NO — CID 169476326

IUPAC4-(3-bromoprop-1-enyl)-2-(trifluoromethoxy)aniline
SMILESNc1ccc(C=CCBr)cc1OC(F)(F)F
InChIInChI=1S/C10H9BrF3NO/c11-5-1-2-7-3-4-8(15)9(6-7)16-10(12,13)14/h1-4,6H,5,15H2
InChIKeyUHBIMPPFRKYYAH-UHFFFAOYSA-N
MW296.09 g/mol
LogP3.58
Rot. Bonds3

About 4-(3-bromoprop-1-enyl)-2-(trifluoromethoxy)aniline

4-(3-bromoprop-1-enyl)-2-(trifluoromethoxy)aniline (PubChem CID 169476326) has the molecular formula C10H9BrF3NO and a molecular weight of 296.09 g/mol. Its IUPAC name is 4-(3-bromoprop-1-enyl)-2-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name4-(3-bromoprop-1-enyl)-2-(trifluoromethoxy)aniline
PubChem CID169476326
Molecular FormulaC10H9BrF3NO
Molecular Weight296.09 g/mol
Exact Mass294.98
IUPAC Name4-(3-bromoprop-1-enyl)-2-(trifluoromethoxy)aniline
SMILESNc1ccc(C=CCBr)cc1OC(F)(F)F
InChIInChI=1S/C10H9BrF3NO/c11-5-1-2-7-3-4-8(15)9(6-7)16-10(12,13)14/h1-4,6H,5,15H2
InChIKeyUHBIMPPFRKYYAH-UHFFFAOYSA-N
XLogP3.58
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.09
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(3-bromoprop-1-enyl)-2-(trifluoromethoxy)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-[4-amino-3-(trifluoromethoxy)phenyl]but-3-enenitrile
CID 170800585
S-[4-[4-amino-3-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate
CID 170481019
5-(4-aminobut-1-enyl)-2-(trifluoromethoxy)aniline
CID 170487799
methyl 3-[4-amino-3-(trifluoromethoxy)phenyl]prop-2-enoate
CID 169479669
9H-fluoren-9-ylmethyl N-[3-[4-amino-3-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate
CID 169470459
5-(3-azidoprop-1-enyl)-2-(trifluoromethoxy)aniline
CID 169462590
1-[4-amino-3-(trifluoromethoxy)phenyl]-2-bromoethanone
CID 170997638
1-bromo-3-(3-bromoprop-1-enyl)-5-(trifluoromethoxy)benzene
CID 169476648
4-[4-amino-3-(trifluoromethoxy)phenyl]but-3-ynenitrile
CID 170475712
4-[(E)-but-1-enyl]-2-methoxyaniline
CID 170101265
1-bromo-4-(3-bromoprop-1-enyl)-2-(trifluoromethyl)benzene
CID 169476528
4-(3-bromoprop-1-enyl)-1,2-difluorobenzene
CID 4997890

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromoprop-1-enyl)-2-(trifluoromethoxy)aniline?
The IUPAC name of 4-(3-bromoprop-1-enyl)-2-(trifluoromethoxy)aniline (CID 169476326) is 4-(3-bromoprop-1-enyl)-2-(trifluoromethoxy)aniline.
What is the SMILES notation for 4-(3-bromoprop-1-enyl)-2-(trifluoromethoxy)aniline?
The canonical SMILES for 4-(3-bromoprop-1-enyl)-2-(trifluoromethoxy)aniline is Nc1ccc(C=CCBr)cc1OC(F)(F)F.
What is the InChIKey of 4-(3-bromoprop-1-enyl)-2-(trifluoromethoxy)aniline?
The InChIKey is UHBIMPPFRKYYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF3NO/c11-5-1-2-7-3-4-8(15)9(6-7)16-10(12,13)14/h1-4,6H,5,15H2.
What are the key properties of 4-(3-bromoprop-1-enyl)-2-(trifluoromethoxy)aniline?
4-(3-bromoprop-1-enyl)-2-(trifluoromethoxy)aniline has a molecular weight of 296.09 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromoprop-1-enyl)-2-(trifluoromethoxy)aniline is sourced from PubChem (CID 169476326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).