1-[2-(bromomethyl)but-1-enyl]-3-(trifluoromethyl)benzene

C12H12BrF3 — CID 79323133

IUPAC1-[2-(bromomethyl)but-1-enyl]-3-(trifluoromethyl)benzene
SMILESCCC(=Cc1cccc(C(F)(F)F)c1)CBr
InChIInChI=1S/C12H12BrF3/c1-2-9(8-13)6-10-4-3-5-11(7-10)12(14,15)16/h3-7H,2,8H2,1H3
InChIKeyNAFXBYUYPABUKN-UHFFFAOYSA-N
MW293.13 g/mol
LogP4.89
Rot. Bonds3

About 1-[2-(bromomethyl)but-1-enyl]-3-(trifluoromethyl)benzene

1-[2-(bromomethyl)but-1-enyl]-3-(trifluoromethyl)benzene (PubChem CID 79323133) has the molecular formula C12H12BrF3 and a molecular weight of 293.13 g/mol. Its IUPAC name is 1-[2-(bromomethyl)but-1-enyl]-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)but-1-enyl]-3-(trifluoromethyl)benzene
PubChem CID79323133
Molecular FormulaC12H12BrF3
Molecular Weight293.13 g/mol
Exact Mass292.01
IUPAC Name1-[2-(bromomethyl)but-1-enyl]-3-(trifluoromethyl)benzene
SMILESCCC(=Cc1cccc(C(F)(F)F)c1)CBr
InChIInChI=1S/C12H12BrF3/c1-2-9(8-13)6-10-4-3-5-11(7-10)12(14,15)16/h3-7H,2,8H2,1H3
InChIKeyNAFXBYUYPABUKN-UHFFFAOYSA-N
XLogP4.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.13
LogP ≤ 54.89
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-[2-(bromomethyl)but-1-enyl]-3-(trifluoromethyl)benzene?
The IUPAC name of 1-[2-(bromomethyl)but-1-enyl]-3-(trifluoromethyl)benzene (CID 79323133) is 1-[2-(bromomethyl)but-1-enyl]-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[2-(bromomethyl)but-1-enyl]-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-[2-(bromomethyl)but-1-enyl]-3-(trifluoromethyl)benzene is CCC(=Cc1cccc(C(F)(F)F)c1)CBr.
What is the InChIKey of 1-[2-(bromomethyl)but-1-enyl]-3-(trifluoromethyl)benzene?
The InChIKey is NAFXBYUYPABUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3/c1-2-9(8-13)6-10-4-3-5-11(7-10)12(14,15)16/h3-7H,2,8H2,1H3.
What are the key properties of 1-[2-(bromomethyl)but-1-enyl]-3-(trifluoromethyl)benzene?
1-[2-(bromomethyl)but-1-enyl]-3-(trifluoromethyl)benzene has a molecular weight of 293.13 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)but-1-enyl]-3-(trifluoromethyl)benzene is sourced from PubChem (CID 79323133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).