1-bromo-4-(trifluoromethoxy)benzene;trifluoromethoxybenzene

C14H9BrF6O2 — CID 157398822

IUPAC1-bromo-4-(trifluoromethoxy)benzene;trifluoromethoxybenzene
SMILESFC(F)(F)Oc1ccc(Br)cc1.FC(F)(F)Oc1ccccc1
InChIInChI=1S/C7H4BrF3O.C7H5F3O/c8-5-1-3-6(4-2-5)12-7(9,10)11;8-7(9,10)11-6-4-2-1-3-5-6/h1-4H;1-5H
InChIKeyBMXADTFKJJKWOE-UHFFFAOYSA-N
MW403.12 g/mol
LogP5.93
Rot. Bonds2

About 1-bromo-4-(trifluoromethoxy)benzene;trifluoromethoxybenzene

1-bromo-4-(trifluoromethoxy)benzene;trifluoromethoxybenzene (PubChem CID 157398822) has the molecular formula C14H9BrF6O2 and a molecular weight of 403.12 g/mol. Its IUPAC name is 1-bromo-4-(trifluoromethoxy)benzene;trifluoromethoxybenzene.

Molecular Properties

Compound Name1-bromo-4-(trifluoromethoxy)benzene;trifluoromethoxybenzene
PubChem CID157398822
Molecular FormulaC14H9BrF6O2
Molecular Weight403.12 g/mol
Exact Mass401.97
IUPAC Name1-bromo-4-(trifluoromethoxy)benzene;trifluoromethoxybenzene
SMILESFC(F)(F)Oc1ccc(Br)cc1.FC(F)(F)Oc1ccccc1
InChIInChI=1S/C7H4BrF3O.C7H5F3O/c8-5-1-3-6(4-2-5)12-7(9,10)11;8-7(9,10)11-6-4-2-1-3-5-6/h1-4H;1-5H
InChIKeyBMXADTFKJJKWOE-UHFFFAOYSA-N
XLogP5.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.12
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

trifluoromethoxybenzene
CID 157402708
trifluoromethoxybenzene fluoride
CID 158305019
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CID 90901718
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CID 175112094
2-bromo-6-(trifluoromethoxy)naphthalene
CID 57429270
1-(2-phenylethyl)-4-(trifluoromethoxy)benzene
CID 91341581
1-(2-phenylethenyl)-4-(trifluoromethoxy)benzene
CID 138115533
2-bromo-7-(trifluoromethoxy)naphthalene
CID 57429269
bromobenzene;trifluoro(sulfanyloxy)methane
CID 159012688
2-bromo-1-phenyl-4-(trifluoromethoxy)benzene
CID 74892048
magnesium;1-bromo-4-(1,1,2,2,2-pentafluoroethoxy)benzene;hydride
CID 173455323

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(trifluoromethoxy)benzene;trifluoromethoxybenzene?
The IUPAC name of 1-bromo-4-(trifluoromethoxy)benzene;trifluoromethoxybenzene (CID 157398822) is 1-bromo-4-(trifluoromethoxy)benzene;trifluoromethoxybenzene.
What is the SMILES notation for 1-bromo-4-(trifluoromethoxy)benzene;trifluoromethoxybenzene?
The canonical SMILES for 1-bromo-4-(trifluoromethoxy)benzene;trifluoromethoxybenzene is FC(F)(F)Oc1ccc(Br)cc1.FC(F)(F)Oc1ccccc1.
What is the InChIKey of 1-bromo-4-(trifluoromethoxy)benzene;trifluoromethoxybenzene?
The InChIKey is BMXADTFKJJKWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrF3O.C7H5F3O/c8-5-1-3-6(4-2-5)12-7(9,10)11;8-7(9,10)11-6-4-2-1-3-5-6/h1-4H;1-5H.
What are the key properties of 1-bromo-4-(trifluoromethoxy)benzene;trifluoromethoxybenzene?
1-bromo-4-(trifluoromethoxy)benzene;trifluoromethoxybenzene has a molecular weight of 403.12 g/mol, XLogP of 5.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(trifluoromethoxy)benzene;trifluoromethoxybenzene is sourced from PubChem (CID 157398822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).