4-bromo-2-(1,1,2,2-tetrafluoroethyl)-1-[4-(trifluoromethoxy)phenoxy]benzene

C15H8BrF7O2 — CID 171814223

IUPAC4-bromo-2-(1,1,2,2-tetrafluoroethyl)-1-[4-(trifluoromethoxy)phenoxy]benzene
SMILESFC(F)C(F)(F)c1cc(Br)ccc1Oc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H8BrF7O2/c16-8-1-6-12(11(7-8)14(19,20)13(17)18)24-9-2-4-10(5-3-9)25-15(21,22)23/h1-7,13H
InChIKeyIDLSAKCSWYPJBA-UHFFFAOYSA-N
MW433.12 g/mol
LogP6.50
Rot. Bonds5

About 4-bromo-2-(1,1,2,2-tetrafluoroethyl)-1-[4-(trifluoromethoxy)phenoxy]benzene

4-bromo-2-(1,1,2,2-tetrafluoroethyl)-1-[4-(trifluoromethoxy)phenoxy]benzene (PubChem CID 171814223) has the molecular formula C15H8BrF7O2 and a molecular weight of 433.12 g/mol. Its IUPAC name is 4-bromo-2-(1,1,2,2-tetrafluoroethyl)-1-[4-(trifluoromethoxy)phenoxy]benzene.

Molecular Properties

Compound Name4-bromo-2-(1,1,2,2-tetrafluoroethyl)-1-[4-(trifluoromethoxy)phenoxy]benzene
PubChem CID171814223
Molecular FormulaC15H8BrF7O2
Molecular Weight433.12 g/mol
Exact Mass431.96
IUPAC Name4-bromo-2-(1,1,2,2-tetrafluoroethyl)-1-[4-(trifluoromethoxy)phenoxy]benzene
SMILESFC(F)C(F)(F)c1cc(Br)ccc1Oc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H8BrF7O2/c16-8-1-6-12(11(7-8)14(19,20)13(17)18)24-9-2-4-10(5-3-9)25-15(21,22)23/h1-7,13H
InChIKeyIDLSAKCSWYPJBA-UHFFFAOYSA-N
XLogP6.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.12
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-bromo-2-(trifluoromethyl)phenoxy]aniline
CID 65483620
[4-(4-bromophenoxy)-3-(trifluoromethoxy)phenyl] hypofluorite
CID 69088357
2-bromo-6-(trifluoromethoxy)naphthalene
CID 57429270
2-bromo-7-(trifluoromethoxy)naphthalene
CID 57429269
1-[5-bromo-2-[4-(trifluoromethoxy)phenoxy]phenyl]-N,N-dimethylmethanamine;N,N-dimethyl-1-[5-methylsulfanyl-2-[4-(trifluoromethoxy)phenoxy]phenyl]methanamine
CID 157410696
1-bromo-4-(trifluoromethoxy)benzene;trifluoromethoxybenzene
CID 157398822
(5-bromo-2-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methanol
CID 79721941
CID 178055088
CID 178055088
(S)-(5-bromo-2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171240173
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-bromophenol;hydrochloride
CID 171247977
[4-[5-bromo-2-(trifluoromethyl)phenoxy]phenyl]methanamine
CID 107289528
5-bromo-2-(trifluoromethoxy)aniline
CID 2779367

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(1,1,2,2-tetrafluoroethyl)-1-[4-(trifluoromethoxy)phenoxy]benzene?
The IUPAC name of 4-bromo-2-(1,1,2,2-tetrafluoroethyl)-1-[4-(trifluoromethoxy)phenoxy]benzene (CID 171814223) is 4-bromo-2-(1,1,2,2-tetrafluoroethyl)-1-[4-(trifluoromethoxy)phenoxy]benzene.
What is the SMILES notation for 4-bromo-2-(1,1,2,2-tetrafluoroethyl)-1-[4-(trifluoromethoxy)phenoxy]benzene?
The canonical SMILES for 4-bromo-2-(1,1,2,2-tetrafluoroethyl)-1-[4-(trifluoromethoxy)phenoxy]benzene is FC(F)C(F)(F)c1cc(Br)ccc1Oc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-bromo-2-(1,1,2,2-tetrafluoroethyl)-1-[4-(trifluoromethoxy)phenoxy]benzene?
The InChIKey is IDLSAKCSWYPJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrF7O2/c16-8-1-6-12(11(7-8)14(19,20)13(17)18)24-9-2-4-10(5-3-9)25-15(21,22)23/h1-7,13H.
What are the key properties of 4-bromo-2-(1,1,2,2-tetrafluoroethyl)-1-[4-(trifluoromethoxy)phenoxy]benzene?
4-bromo-2-(1,1,2,2-tetrafluoroethyl)-1-[4-(trifluoromethoxy)phenoxy]benzene has a molecular weight of 433.12 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(1,1,2,2-tetrafluoroethyl)-1-[4-(trifluoromethoxy)phenoxy]benzene is sourced from PubChem (CID 171814223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).