1-(4-bromobut-1-enyl)-3-chloro-5-(trifluoromethyl)benzene

C11H9BrClF3 — CID 170497935

IUPAC1-(4-bromobut-1-enyl)-3-chloro-5-(trifluoromethyl)benzene
SMILESFC(F)(F)c1cc(Cl)cc(C=CCCBr)c1
InChIInChI=1S/C11H9BrClF3/c12-4-2-1-3-8-5-9(11(14,15)16)7-10(13)6-8/h1,3,5-7H,2,4H2
InChIKeyMIBKQVIVOJGJCV-UHFFFAOYSA-N
MW313.54 g/mol
LogP5.16
Rot. Bonds3

About 1-(4-bromobut-1-enyl)-3-chloro-5-(trifluoromethyl)benzene

1-(4-bromobut-1-enyl)-3-chloro-5-(trifluoromethyl)benzene (PubChem CID 170497935) has the molecular formula C11H9BrClF3 and a molecular weight of 313.54 g/mol. Its IUPAC name is 1-(4-bromobut-1-enyl)-3-chloro-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(4-bromobut-1-enyl)-3-chloro-5-(trifluoromethyl)benzene
PubChem CID170497935
Molecular FormulaC11H9BrClF3
Molecular Weight313.54 g/mol
Exact Mass311.95
IUPAC Name1-(4-bromobut-1-enyl)-3-chloro-5-(trifluoromethyl)benzene
SMILESFC(F)(F)c1cc(Cl)cc(C=CCCBr)c1
InChIInChI=1S/C11H9BrClF3/c12-4-2-1-3-8-5-9(11(14,15)16)7-10(13)6-8/h1,3,5-7H,2,4H2
InChIKeyMIBKQVIVOJGJCV-UHFFFAOYSA-N
XLogP5.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.54
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobut-1-enyl)-3-chloro-5-(trifluoromethyl)benzene?
The IUPAC name of 1-(4-bromobut-1-enyl)-3-chloro-5-(trifluoromethyl)benzene (CID 170497935) is 1-(4-bromobut-1-enyl)-3-chloro-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(4-bromobut-1-enyl)-3-chloro-5-(trifluoromethyl)benzene?
The canonical SMILES for 1-(4-bromobut-1-enyl)-3-chloro-5-(trifluoromethyl)benzene is FC(F)(F)c1cc(Cl)cc(C=CCCBr)c1.
What is the InChIKey of 1-(4-bromobut-1-enyl)-3-chloro-5-(trifluoromethyl)benzene?
The InChIKey is MIBKQVIVOJGJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClF3/c12-4-2-1-3-8-5-9(11(14,15)16)7-10(13)6-8/h1,3,5-7H,2,4H2.
What are the key properties of 1-(4-bromobut-1-enyl)-3-chloro-5-(trifluoromethyl)benzene?
1-(4-bromobut-1-enyl)-3-chloro-5-(trifluoromethyl)benzene has a molecular weight of 313.54 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobut-1-enyl)-3-chloro-5-(trifluoromethyl)benzene is sourced from PubChem (CID 170497935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).