2-bromo-1,3,5-tris(trifluoromethyl)benzene

C9H2BrF9 — CID 2778046

IUPAC2-bromo-1,3,5-tris(trifluoromethyl)benzene
SMILESFC(F)(F)c1cc(C(F)(F)F)c(Br)c(C(F)(F)F)c1
InChIInChI=1S/C9H2BrF9/c10-6-4(8(14,15)16)1-3(7(11,12)13)2-5(6)9(17,18)19/h1-2H
InChIKeyVCOPASKQGGTLRF-UHFFFAOYSA-N
MW361.00 g/mol
LogP5.51
Rot. Bonds

About 2-bromo-1,3,5-tris(trifluoromethyl)benzene

2-bromo-1,3,5-tris(trifluoromethyl)benzene (PubChem CID 2778046) has the molecular formula C9H2BrF9 and a molecular weight of 361.00 g/mol. Its IUPAC name is 2-bromo-1,3,5-tris(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-bromo-1,3,5-tris(trifluoromethyl)benzene
PubChem CID2778046
Molecular FormulaC9H2BrF9
Molecular Weight361.00 g/mol
Exact Mass359.92
IUPAC Name2-bromo-1,3,5-tris(trifluoromethyl)benzene
SMILESFC(F)(F)c1cc(C(F)(F)F)c(Br)c(C(F)(F)F)c1
InChIInChI=1S/C9H2BrF9/c10-6-4(8(14,15)16)1-3(7(11,12)13)2-5(6)9(17,18)19/h1-2H
InChIKeyVCOPASKQGGTLRF-UHFFFAOYSA-N
XLogP5.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.00
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,3,5-tris(trifluoromethyl)benzene?
The IUPAC name of 2-bromo-1,3,5-tris(trifluoromethyl)benzene (CID 2778046) is 2-bromo-1,3,5-tris(trifluoromethyl)benzene.
What is the SMILES notation for 2-bromo-1,3,5-tris(trifluoromethyl)benzene?
The canonical SMILES for 2-bromo-1,3,5-tris(trifluoromethyl)benzene is FC(F)(F)c1cc(C(F)(F)F)c(Br)c(C(F)(F)F)c1.
What is the InChIKey of 2-bromo-1,3,5-tris(trifluoromethyl)benzene?
The InChIKey is VCOPASKQGGTLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2BrF9/c10-6-4(8(14,15)16)1-3(7(11,12)13)2-5(6)9(17,18)19/h1-2H.
What are the key properties of 2-bromo-1,3,5-tris(trifluoromethyl)benzene?
2-bromo-1,3,5-tris(trifluoromethyl)benzene has a molecular weight of 361.00 g/mol, XLogP of 5.51, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,3,5-tris(trifluoromethyl)benzene is sourced from PubChem (CID 2778046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).