1-[3-(bromomethyl)phenyl]-4-fluoro-2-(trifluoromethyl)benzene

C14H9BrF4 — CID 118086167

IUPAC1-[3-(bromomethyl)phenyl]-4-fluoro-2-(trifluoromethyl)benzene
SMILESFc1ccc(-c2cccc(CBr)c2)c(C(F)(F)F)c1
InChIInChI=1S/C14H9BrF4/c15-8-9-2-1-3-10(6-9)12-5-4-11(16)7-13(12)14(17,18)19/h1-7H,8H2
InChIKeyZYYRUYQLKFXPMD-UHFFFAOYSA-N
MW333.12 g/mol
LogP5.41
Rot. Bonds2

About 1-[3-(bromomethyl)phenyl]-4-fluoro-2-(trifluoromethyl)benzene

1-[3-(bromomethyl)phenyl]-4-fluoro-2-(trifluoromethyl)benzene (PubChem CID 118086167) has the molecular formula C14H9BrF4 and a molecular weight of 333.12 g/mol. Its IUPAC name is 1-[3-(bromomethyl)phenyl]-4-fluoro-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[3-(bromomethyl)phenyl]-4-fluoro-2-(trifluoromethyl)benzene
PubChem CID118086167
Molecular FormulaC14H9BrF4
Molecular Weight333.12 g/mol
Exact Mass331.98
IUPAC Name1-[3-(bromomethyl)phenyl]-4-fluoro-2-(trifluoromethyl)benzene
SMILESFc1ccc(-c2cccc(CBr)c2)c(C(F)(F)F)c1
InChIInChI=1S/C14H9BrF4/c15-8-9-2-1-3-10(6-9)12-5-4-11(16)7-13(12)14(17,18)19/h1-7H,8H2
InChIKeyZYYRUYQLKFXPMD-UHFFFAOYSA-N
XLogP5.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.12
LogP ≤ 55.41
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-[3-(bromomethyl)phenyl]-4-fluoro-2-(trifluoromethyl)benzene?
The IUPAC name of 1-[3-(bromomethyl)phenyl]-4-fluoro-2-(trifluoromethyl)benzene (CID 118086167) is 1-[3-(bromomethyl)phenyl]-4-fluoro-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[3-(bromomethyl)phenyl]-4-fluoro-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-[3-(bromomethyl)phenyl]-4-fluoro-2-(trifluoromethyl)benzene is Fc1ccc(-c2cccc(CBr)c2)c(C(F)(F)F)c1.
What is the InChIKey of 1-[3-(bromomethyl)phenyl]-4-fluoro-2-(trifluoromethyl)benzene?
The InChIKey is ZYYRUYQLKFXPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF4/c15-8-9-2-1-3-10(6-9)12-5-4-11(16)7-13(12)14(17,18)19/h1-7H,8H2.
What are the key properties of 1-[3-(bromomethyl)phenyl]-4-fluoro-2-(trifluoromethyl)benzene?
1-[3-(bromomethyl)phenyl]-4-fluoro-2-(trifluoromethyl)benzene has a molecular weight of 333.12 g/mol, XLogP of 5.41, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(bromomethyl)phenyl]-4-fluoro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 118086167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).