1-(bromomethyl)-2,4-bis(trifluoromethyl)benzene

C9H5BrF6 — CID 518871

IUPAC1-(bromomethyl)-2,4-bis(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccc(CBr)c(C(F)(F)F)c1
InChIInChI=1S/C9H5BrF6/c10-4-5-1-2-6(8(11,12)13)3-7(5)9(14,15)16/h1-3H,4H2
InChIKeySWFFFUJOWAJJCH-UHFFFAOYSA-N
MW307.03 g/mol
LogP4.62
Rot. Bonds1

About 1-(bromomethyl)-2,4-bis(trifluoromethyl)benzene

1-(bromomethyl)-2,4-bis(trifluoromethyl)benzene (PubChem CID 518871) has the molecular formula C9H5BrF6 and a molecular weight of 307.03 g/mol. Its IUPAC name is 1-(bromomethyl)-2,4-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-2,4-bis(trifluoromethyl)benzene
PubChem CID518871
Molecular FormulaC9H5BrF6
Molecular Weight307.03 g/mol
Exact Mass305.95
IUPAC Name1-(bromomethyl)-2,4-bis(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccc(CBr)c(C(F)(F)F)c1
InChIInChI=1S/C9H5BrF6/c10-4-5-1-2-6(8(11,12)13)3-7(5)9(14,15)16/h1-3H,4H2
InChIKeySWFFFUJOWAJJCH-UHFFFAOYSA-N
XLogP4.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.03
LogP ≤ 54.62
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-(bromomethyl)-2,4-bis(trifluoromethyl)benzene?
The IUPAC name of 1-(bromomethyl)-2,4-bis(trifluoromethyl)benzene (CID 518871) is 1-(bromomethyl)-2,4-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-(bromomethyl)-2,4-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-(bromomethyl)-2,4-bis(trifluoromethyl)benzene is FC(F)(F)c1ccc(CBr)c(C(F)(F)F)c1.
What is the InChIKey of 1-(bromomethyl)-2,4-bis(trifluoromethyl)benzene?
The InChIKey is SWFFFUJOWAJJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF6/c10-4-5-1-2-6(8(11,12)13)3-7(5)9(14,15)16/h1-3H,4H2.
What are the key properties of 1-(bromomethyl)-2,4-bis(trifluoromethyl)benzene?
1-(bromomethyl)-2,4-bis(trifluoromethyl)benzene has a molecular weight of 307.03 g/mol, XLogP of 4.62, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-2,4-bis(trifluoromethyl)benzene is sourced from PubChem (CID 518871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).