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

C11H7BrF3N — CID 169476302

IUPAC4-(3-bromoprop-1-enyl)-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C=CCBr)c(C(F)(F)F)c1
InChIInChI=1S/C11H7BrF3N/c12-5-1-2-9-4-3-8(7-16)6-10(9)11(13,14)15/h1-4,6H,5H2
InChIKeyRPRURGSBGUXCSP-UHFFFAOYSA-N
MW290.08 g/mol
LogP3.99
Rot. Bonds2

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

4-(3-bromoprop-1-enyl)-3-(trifluoromethyl)benzonitrile (PubChem CID 169476302) has the molecular formula C11H7BrF3N and a molecular weight of 290.08 g/mol. Its IUPAC name is 4-(3-bromoprop-1-enyl)-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(3-bromoprop-1-enyl)-3-(trifluoromethyl)benzonitrile
PubChem CID169476302
Molecular FormulaC11H7BrF3N
Molecular Weight290.08 g/mol
Exact Mass288.97
IUPAC Name4-(3-bromoprop-1-enyl)-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C=CCBr)c(C(F)(F)F)c1
InChIInChI=1S/C11H7BrF3N/c12-5-1-2-9-4-3-8(7-16)6-10(9)11(13,14)15/h1-4,6H,5H2
InChIKeyRPRURGSBGUXCSP-UHFFFAOYSA-N
XLogP3.99
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.08
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(3-bromoprop-1-enyl)-3-(trifluoromethyl)benzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromoprop-1-enyl)-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(3-bromoprop-1-enyl)-3-(trifluoromethyl)benzonitrile (CID 169476302) is 4-(3-bromoprop-1-enyl)-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(3-bromoprop-1-enyl)-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(3-bromoprop-1-enyl)-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(C=CCBr)c(C(F)(F)F)c1.
What is the InChIKey of 4-(3-bromoprop-1-enyl)-3-(trifluoromethyl)benzonitrile?
The InChIKey is RPRURGSBGUXCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF3N/c12-5-1-2-9-4-3-8(7-16)6-10(9)11(13,14)15/h1-4,6H,5H2.
What are the key properties of 4-(3-bromoprop-1-enyl)-3-(trifluoromethyl)benzonitrile?
4-(3-bromoprop-1-enyl)-3-(trifluoromethyl)benzonitrile has a molecular weight of 290.08 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromoprop-1-enyl)-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 169476302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).