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

C8H6BrF3 — CID 2779376

IUPAC2-bromo-1-methyl-4-(trifluoromethyl)benzene
SMILESCc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C8H6BrF3/c1-5-2-3-6(4-7(5)9)8(10,11)12/h2-4H,1H3
InChIKeyTWWUWLMGYSLODU-UHFFFAOYSA-N
MW239.03 g/mol
LogP3.78
Rot. Bonds

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

2-bromo-1-methyl-4-(trifluoromethyl)benzene (PubChem CID 2779376) has the molecular formula C8H6BrF3 and a molecular weight of 239.03 g/mol. Its IUPAC name is 2-bromo-1-methyl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-bromo-1-methyl-4-(trifluoromethyl)benzene
PubChem CID2779376
Molecular FormulaC8H6BrF3
Molecular Weight239.03 g/mol
Exact Mass237.96
IUPAC Name2-bromo-1-methyl-4-(trifluoromethyl)benzene
SMILESCc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C8H6BrF3/c1-5-2-3-6(4-7(5)9)8(10,11)12/h2-4H,1H3
InChIKeyTWWUWLMGYSLODU-UHFFFAOYSA-N
XLogP3.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.03
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-Bromotoluene
CID 7236
3-Bromotoluene
CID 11560
Benzene, 2-bromo-1,4-dimethyl-
CID 11121
Benzene, 1-bromo-2-(trifluoromethyl)-
CID 9806
2,5 Dibromotoluene
CID 12006
Benzene, 1,4-dibromo-2,5-dimethyl-
CID 66175
2-Bromostyrene
CID 16264
1-Bromo-3,5-bis(trifluoromethyl)benzene
CID 67602
Benzene, 1-bromo-3-(trifluoromethyl)-
CID 9817
Benzene, 1-bromo-4-(trifluoromethyl)-
CID 67872
1,4-Dibromo-2-(trifluoromethyl)benzene
CID 82108
3-Bromo-4-fluorotoluene
CID 96745

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-methyl-4-(trifluoromethyl)benzene?
The IUPAC name of 2-bromo-1-methyl-4-(trifluoromethyl)benzene (CID 2779376) is 2-bromo-1-methyl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-bromo-1-methyl-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-bromo-1-methyl-4-(trifluoromethyl)benzene is Cc1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-1-methyl-4-(trifluoromethyl)benzene?
The InChIKey is TWWUWLMGYSLODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3/c1-5-2-3-6(4-7(5)9)8(10,11)12/h2-4H,1H3.
What are the key properties of 2-bromo-1-methyl-4-(trifluoromethyl)benzene?
2-bromo-1-methyl-4-(trifluoromethyl)benzene has a molecular weight of 239.03 g/mol, XLogP of 3.78, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-methyl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 2779376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).