1-bromo-3-(2-methylphenyl)-5-(trifluoromethoxy)benzene

C14H10BrF3O — CID 171367195

IUPAC1-bromo-3-(2-methylphenyl)-5-(trifluoromethoxy)benzene
SMILESCc1ccccc1-c1cc(Br)cc(OC(F)(F)F)c1
InChIInChI=1S/C14H10BrF3O/c1-9-4-2-3-5-13(9)10-6-11(15)8-12(7-10)19-14(16,17)18/h2-8H,1H3
InChIKeyDDJRZZLNZXIJSD-UHFFFAOYSA-N
MW331.13 g/mol
LogP5.32
Rot. Bonds2

About 1-bromo-3-(2-methylphenyl)-5-(trifluoromethoxy)benzene

1-bromo-3-(2-methylphenyl)-5-(trifluoromethoxy)benzene (PubChem CID 171367195) has the molecular formula C14H10BrF3O and a molecular weight of 331.13 g/mol. Its IUPAC name is 1-bromo-3-(2-methylphenyl)-5-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-bromo-3-(2-methylphenyl)-5-(trifluoromethoxy)benzene
PubChem CID171367195
Molecular FormulaC14H10BrF3O
Molecular Weight331.13 g/mol
Exact Mass329.99
IUPAC Name1-bromo-3-(2-methylphenyl)-5-(trifluoromethoxy)benzene
SMILESCc1ccccc1-c1cc(Br)cc(OC(F)(F)F)c1
InChIInChI=1S/C14H10BrF3O/c1-9-4-2-3-5-13(9)10-6-11(15)8-12(7-10)19-14(16,17)18/h2-8H,1H3
InChIKeyDDJRZZLNZXIJSD-UHFFFAOYSA-N
XLogP5.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.13
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(2-methylphenyl)-5-(trifluoromethoxy)benzene?
The IUPAC name of 1-bromo-3-(2-methylphenyl)-5-(trifluoromethoxy)benzene (CID 171367195) is 1-bromo-3-(2-methylphenyl)-5-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-bromo-3-(2-methylphenyl)-5-(trifluoromethoxy)benzene?
The canonical SMILES for 1-bromo-3-(2-methylphenyl)-5-(trifluoromethoxy)benzene is Cc1ccccc1-c1cc(Br)cc(OC(F)(F)F)c1.
What is the InChIKey of 1-bromo-3-(2-methylphenyl)-5-(trifluoromethoxy)benzene?
The InChIKey is DDJRZZLNZXIJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF3O/c1-9-4-2-3-5-13(9)10-6-11(15)8-12(7-10)19-14(16,17)18/h2-8H,1H3.
What are the key properties of 1-bromo-3-(2-methylphenyl)-5-(trifluoromethoxy)benzene?
1-bromo-3-(2-methylphenyl)-5-(trifluoromethoxy)benzene has a molecular weight of 331.13 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(2-methylphenyl)-5-(trifluoromethoxy)benzene is sourced from PubChem (CID 171367195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).