1-bromo-2,3,4-tris(trifluoromethyl)benzene

C9H2BrF9 — CID 18349903

IUPAC1-bromo-2,3,4-tris(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccc(Br)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C9H2BrF9/c10-4-2-1-3(7(11,12)13)5(8(14,15)16)6(4)9(17,18)19/h1-2H
InChIKeyAHRHSQYISZHBTN-UHFFFAOYSA-N
MW361.00 g/mol
LogP5.51
Rot. Bonds

About 1-bromo-2,3,4-tris(trifluoromethyl)benzene

1-bromo-2,3,4-tris(trifluoromethyl)benzene (PubChem CID 18349903) has the molecular formula C9H2BrF9 and a molecular weight of 361.00 g/mol. Its IUPAC name is 1-bromo-2,3,4-tris(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-bromo-2,3,4-tris(trifluoromethyl)benzene
PubChem CID18349903
Molecular FormulaC9H2BrF9
Molecular Weight361.00 g/mol
Exact Mass359.92
IUPAC Name1-bromo-2,3,4-tris(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccc(Br)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C9H2BrF9/c10-4-2-1-3(7(11,12)13)5(8(14,15)16)6(4)9(17,18)19/h1-2H
InChIKeyAHRHSQYISZHBTN-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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Related Compounds

3-bromo-2,6-bis(trifluoromethyl)phenol
CID 118997062
1,3-dibromo-2-(trifluoromethyl)benzene
CID 56604724
2-[3-bromo-2,6-bis(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 118995986
2-bromo-3,4-bis(trifluoromethyl)benzaldehyde
CID 134638660
3-[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]pentan-3-ol
CID 171367511
3-bromo-6-fluoro-2-(trifluoromethyl)benzenethiol
CID 171008441
4-bromo-2-fluoro-3-(trifluoromethyl)phenol
CID 130881753
2-amino-3-bromo-6-(trifluoromethyl)phenol
CID 130691630
6-bromo-2-chloro-3-(trifluoromethyl)aniline
CID 129201873
6-bromo-2-methyl-3-(trifluoromethyl)phenol
CID 131341136
1-bromo-4-iodo-3-methyl-2-(trifluoromethyl)benzene
CID 166637898
1,5-dibromo-2,3,4-tris(trifluoromethyl)benzene
CID 162536983

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,3,4-tris(trifluoromethyl)benzene?
The IUPAC name of 1-bromo-2,3,4-tris(trifluoromethyl)benzene (CID 18349903) is 1-bromo-2,3,4-tris(trifluoromethyl)benzene.
What is the SMILES notation for 1-bromo-2,3,4-tris(trifluoromethyl)benzene?
The canonical SMILES for 1-bromo-2,3,4-tris(trifluoromethyl)benzene is FC(F)(F)c1ccc(Br)c(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 1-bromo-2,3,4-tris(trifluoromethyl)benzene?
The InChIKey is AHRHSQYISZHBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2BrF9/c10-4-2-1-3(7(11,12)13)5(8(14,15)16)6(4)9(17,18)19/h1-2H.
What are the key properties of 1-bromo-2,3,4-tris(trifluoromethyl)benzene?
1-bromo-2,3,4-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 1-bromo-2,3,4-tris(trifluoromethyl)benzene is sourced from PubChem (CID 18349903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).