1-bromo-3-chloro-2-methyl-4-(trifluoromethyl)benzene

C8H5BrClF3 — CID 66764613

IUPAC1-bromo-3-chloro-2-methyl-4-(trifluoromethyl)benzene
SMILESCc1c(Br)ccc(C(F)(F)F)c1Cl
InChIInChI=1S/C8H5BrClF3/c1-4-6(9)3-2-5(7(4)10)8(11,12)13/h2-3H,1H3
InChIKeyCOUGUFJLDYWDAZ-UHFFFAOYSA-N
MW273.48 g/mol
LogP4.43
Rot. Bonds

About 1-bromo-3-chloro-2-methyl-4-(trifluoromethyl)benzene

1-bromo-3-chloro-2-methyl-4-(trifluoromethyl)benzene (PubChem CID 66764613) has the molecular formula C8H5BrClF3 and a molecular weight of 273.48 g/mol. Its IUPAC name is 1-bromo-3-chloro-2-methyl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-bromo-3-chloro-2-methyl-4-(trifluoromethyl)benzene
PubChem CID66764613
Molecular FormulaC8H5BrClF3
Molecular Weight273.48 g/mol
Exact Mass271.92
IUPAC Name1-bromo-3-chloro-2-methyl-4-(trifluoromethyl)benzene
SMILESCc1c(Br)ccc(C(F)(F)F)c1Cl
InChIInChI=1S/C8H5BrClF3/c1-4-6(9)3-2-5(7(4)10)8(11,12)13/h2-3H,1H3
InChIKeyCOUGUFJLDYWDAZ-UHFFFAOYSA-N
XLogP4.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.48
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-chloro-2-methyl-4-(trifluoromethyl)benzene?
The IUPAC name of 1-bromo-3-chloro-2-methyl-4-(trifluoromethyl)benzene (CID 66764613) is 1-bromo-3-chloro-2-methyl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-bromo-3-chloro-2-methyl-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-bromo-3-chloro-2-methyl-4-(trifluoromethyl)benzene is Cc1c(Br)ccc(C(F)(F)F)c1Cl.
What is the InChIKey of 1-bromo-3-chloro-2-methyl-4-(trifluoromethyl)benzene?
The InChIKey is COUGUFJLDYWDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClF3/c1-4-6(9)3-2-5(7(4)10)8(11,12)13/h2-3H,1H3.
What are the key properties of 1-bromo-3-chloro-2-methyl-4-(trifluoromethyl)benzene?
1-bromo-3-chloro-2-methyl-4-(trifluoromethyl)benzene has a molecular weight of 273.48 g/mol, XLogP of 4.43, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-chloro-2-methyl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 66764613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).