3-bromo-1,4-dimethyl-2,5-bis(trifluoromethyl)benzene

C10H7BrF6 — CID 50742071

IUPAC3-bromo-1,4-dimethyl-2,5-bis(trifluoromethyl)benzene
SMILESCc1cc(C(F)(F)F)c(C)c(Br)c1C(F)(F)F
InChIInChI=1S/C10H7BrF6/c1-4-3-6(9(12,13)14)5(2)8(11)7(4)10(15,16)17/h3H,1-2H3
InChIKeyCEDPZUBWDRUKFB-UHFFFAOYSA-N
MW321.06 g/mol
LogP5.10
Rot. Bonds

About 3-bromo-1,4-dimethyl-2,5-bis(trifluoromethyl)benzene

3-bromo-1,4-dimethyl-2,5-bis(trifluoromethyl)benzene (PubChem CID 50742071) has the molecular formula C10H7BrF6 and a molecular weight of 321.06 g/mol. Its IUPAC name is 3-bromo-1,4-dimethyl-2,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name3-bromo-1,4-dimethyl-2,5-bis(trifluoromethyl)benzene
PubChem CID50742071
Molecular FormulaC10H7BrF6
Molecular Weight321.06 g/mol
Exact Mass319.96
IUPAC Name3-bromo-1,4-dimethyl-2,5-bis(trifluoromethyl)benzene
SMILESCc1cc(C(F)(F)F)c(C)c(Br)c1C(F)(F)F
InChIInChI=1S/C10H7BrF6/c1-4-3-6(9(12,13)14)5(2)8(11)7(4)10(15,16)17/h3H,1-2H3
InChIKeyCEDPZUBWDRUKFB-UHFFFAOYSA-N
XLogP5.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.06
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1,4-dimethyl-2,5-bis(trifluoromethyl)benzene?
The IUPAC name of 3-bromo-1,4-dimethyl-2,5-bis(trifluoromethyl)benzene (CID 50742071) is 3-bromo-1,4-dimethyl-2,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 3-bromo-1,4-dimethyl-2,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 3-bromo-1,4-dimethyl-2,5-bis(trifluoromethyl)benzene is Cc1cc(C(F)(F)F)c(C)c(Br)c1C(F)(F)F.
What is the InChIKey of 3-bromo-1,4-dimethyl-2,5-bis(trifluoromethyl)benzene?
The InChIKey is CEDPZUBWDRUKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF6/c1-4-3-6(9(12,13)14)5(2)8(11)7(4)10(15,16)17/h3H,1-2H3.
What are the key properties of 3-bromo-1,4-dimethyl-2,5-bis(trifluoromethyl)benzene?
3-bromo-1,4-dimethyl-2,5-bis(trifluoromethyl)benzene has a molecular weight of 321.06 g/mol, XLogP of 5.10, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1,4-dimethyl-2,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 50742071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).