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

C14H10BrF3O — CID 102110780

IUPAC1-bromo-2-(4-methoxyphenyl)-4-(trifluoromethyl)benzene
SMILESCOc1ccc(-c2cc(C(F)(F)F)ccc2Br)cc1
InChIInChI=1S/C14H10BrF3O/c1-19-11-5-2-9(3-6-11)12-8-10(14(16,17)18)4-7-13(12)15/h2-8H,1H3
InChIKeyYLJYRRKDCKIOEB-UHFFFAOYSA-N
MW331.13 g/mol
LogP5.14
Rot. Bonds2

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

1-bromo-2-(4-methoxyphenyl)-4-(trifluoromethyl)benzene (PubChem CID 102110780) has the molecular formula C14H10BrF3O and a molecular weight of 331.13 g/mol. Its IUPAC name is 1-bromo-2-(4-methoxyphenyl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-bromo-2-(4-methoxyphenyl)-4-(trifluoromethyl)benzene
PubChem CID102110780
Molecular FormulaC14H10BrF3O
Molecular Weight331.13 g/mol
Exact Mass329.99
IUPAC Name1-bromo-2-(4-methoxyphenyl)-4-(trifluoromethyl)benzene
SMILESCOc1ccc(-c2cc(C(F)(F)F)ccc2Br)cc1
InChIInChI=1S/C14H10BrF3O/c1-19-11-5-2-9(3-6-11)12-8-10(14(16,17)18)4-7-13(12)15/h2-8H,1H3
InChIKeyYLJYRRKDCKIOEB-UHFFFAOYSA-N
XLogP5.14
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 ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(4-methoxyphenyl)-4-(trifluoromethyl)benzene?
The IUPAC name of 1-bromo-2-(4-methoxyphenyl)-4-(trifluoromethyl)benzene (CID 102110780) is 1-bromo-2-(4-methoxyphenyl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-bromo-2-(4-methoxyphenyl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-bromo-2-(4-methoxyphenyl)-4-(trifluoromethyl)benzene is COc1ccc(-c2cc(C(F)(F)F)ccc2Br)cc1.
What is the InChIKey of 1-bromo-2-(4-methoxyphenyl)-4-(trifluoromethyl)benzene?
The InChIKey is YLJYRRKDCKIOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF3O/c1-19-11-5-2-9(3-6-11)12-8-10(14(16,17)18)4-7-13(12)15/h2-8H,1H3.
What are the key properties of 1-bromo-2-(4-methoxyphenyl)-4-(trifluoromethyl)benzene?
1-bromo-2-(4-methoxyphenyl)-4-(trifluoromethyl)benzene has a molecular weight of 331.13 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(4-methoxyphenyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 102110780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).