1-bromo-2-[(1-bromo-3,4,5,6,7,8-hexafluoronaphthalen-2-yl)methoxy]-3,4,5,6,7,8-hexafluoronaphthalene

C21H2Br2F12O — CID 139248166

IUPAC1-bromo-2-[(1-bromo-3,4,5,6,7,8-hexafluoronaphthalen-2-yl)methoxy]-3,4,5,6,7,8-hexafluoronaphthalene
SMILESFc1c(F)c(F)c2c(Br)c(COc3c(F)c(F)c4c(F)c(F)c(F)c(F)c4c3Br)c(F)c(F)c2c1F
InChIInChI=1S/C21H2Br2F12O/c22-7-2(9(24)12(27)5-3(7)10(25)16(31)18(33)13(5)28)1-36-21-8(23)4-6(15(30)20(21)35)14(29)19(34)17(32)11(4)26/h1H2
InChIKeyQGWDKOFUVIPBKT-UHFFFAOYSA-N
MW658.03 g/mol
LogP8.77
Rot. Bonds3

About 1-bromo-2-[(1-bromo-3,4,5,6,7,8-hexafluoronaphthalen-2-yl)methoxy]-3,4,5,6,7,8-hexafluoronaphthalene

1-bromo-2-[(1-bromo-3,4,5,6,7,8-hexafluoronaphthalen-2-yl)methoxy]-3,4,5,6,7,8-hexafluoronaphthalene (PubChem CID 139248166) has the molecular formula C21H2Br2F12O and a molecular weight of 658.03 g/mol. Its IUPAC name is 1-bromo-2-[(1-bromo-3,4,5,6,7,8-hexafluoronaphthalen-2-yl)methoxy]-3,4,5,6,7,8-hexafluoronaphthalene.

Molecular Properties

Compound Name1-bromo-2-[(1-bromo-3,4,5,6,7,8-hexafluoronaphthalen-2-yl)methoxy]-3,4,5,6,7,8-hexafluoronaphthalene
PubChem CID139248166
Molecular FormulaC21H2Br2F12O
Molecular Weight658.03 g/mol
Exact Mass655.83
IUPAC Name1-bromo-2-[(1-bromo-3,4,5,6,7,8-hexafluoronaphthalen-2-yl)methoxy]-3,4,5,6,7,8-hexafluoronaphthalene
SMILESFc1c(F)c(F)c2c(Br)c(COc3c(F)c(F)c4c(F)c(F)c(F)c(F)c4c3Br)c(F)c(F)c2c1F
InChIInChI=1S/C21H2Br2F12O/c22-7-2(9(24)12(27)5-3(7)10(25)16(31)18(33)13(5)28)1-36-21-8(23)4-6(15(30)20(21)35)14(29)19(34)17(32)11(4)26/h1H2
InChIKeyQGWDKOFUVIPBKT-UHFFFAOYSA-N
XLogP8.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.03
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-Bromo-3,4,5,6,7,8-hexafluoro-2-methoxynaphthalene
CID 139248163
1-Bromo-2-[(1-bromonaphthalen-2-yl)oxymethyl]-3,4,5,6,7,8-hexafluoronaphthalene
CID 139248167
1-Bromo-3-(3,5-difluorophenyl)-2-phenylmethoxynaphthalene
CID 164672872
(Z)-3-(2-bromo-3-isopropoxystyryl)-1,2-difluorophenanthrene
CID 167713725
1-Bromo-6-cyclohexyl-2-phenylmethoxynaphthalene
CID 164672868
1-Bromo-3,4,5,6,7,8-hexafluoro-2-propan-2-yloxynaphthalene
CID 22623377
2-Bromo-6-(2,3-difluoro-4-phenylmethoxyphenyl)naphthalene
CID 54431038
1-Bromo-2-methoxy-3-(2-fluorophenyl)naphthalene
CID 67775982
7-Bromo-5-(3-bromo-5,6,7,8-tetrafluoro-2-methylnaphthalen-1-yl)-1,2,3,4-tetrafluoro-6-[(2-methylpropan-2-yl)oxy]naphthalene
CID 89296444
7-Bromo-5-(3-bromo-5,6,7,8-tetrafluoro-2-methoxynaphthalen-1-yl)-1,2,3,4-tetrafluoro-6-[(2-methylpropan-2-yl)oxy]naphthalene
CID 89296447
7-Bromo-5-(3-bromo-2-ethoxy-5,6,7,8-tetrafluoronaphthalen-1-yl)-1,2,3,4-tetrafluoro-6-methoxynaphthalene
CID 89303769
7-Bromo-5-(3-bromo-2-tert-butyl-5,6,7,8-tetrafluoronaphthalen-1-yl)-1,2,3,4-tetrafluoro-6-methoxynaphthalene
CID 117684877

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[(1-bromo-3,4,5,6,7,8-hexafluoronaphthalen-2-yl)methoxy]-3,4,5,6,7,8-hexafluoronaphthalene?
The IUPAC name of 1-bromo-2-[(1-bromo-3,4,5,6,7,8-hexafluoronaphthalen-2-yl)methoxy]-3,4,5,6,7,8-hexafluoronaphthalene (CID 139248166) is 1-bromo-2-[(1-bromo-3,4,5,6,7,8-hexafluoronaphthalen-2-yl)methoxy]-3,4,5,6,7,8-hexafluoronaphthalene.
What is the SMILES notation for 1-bromo-2-[(1-bromo-3,4,5,6,7,8-hexafluoronaphthalen-2-yl)methoxy]-3,4,5,6,7,8-hexafluoronaphthalene?
The canonical SMILES for 1-bromo-2-[(1-bromo-3,4,5,6,7,8-hexafluoronaphthalen-2-yl)methoxy]-3,4,5,6,7,8-hexafluoronaphthalene is Fc1c(F)c(F)c2c(Br)c(COc3c(F)c(F)c4c(F)c(F)c(F)c(F)c4c3Br)c(F)c(F)c2c1F.
What is the InChIKey of 1-bromo-2-[(1-bromo-3,4,5,6,7,8-hexafluoronaphthalen-2-yl)methoxy]-3,4,5,6,7,8-hexafluoronaphthalene?
The InChIKey is QGWDKOFUVIPBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H2Br2F12O/c22-7-2(9(24)12(27)5-3(7)10(25)16(31)18(33)13(5)28)1-36-21-8(23)4-6(15(30)20(21)35)14(29)19(34)17(32)11(4)26/h1H2.
What are the key properties of 1-bromo-2-[(1-bromo-3,4,5,6,7,8-hexafluoronaphthalen-2-yl)methoxy]-3,4,5,6,7,8-hexafluoronaphthalene?
1-bromo-2-[(1-bromo-3,4,5,6,7,8-hexafluoronaphthalen-2-yl)methoxy]-3,4,5,6,7,8-hexafluoronaphthalene has a molecular weight of 658.03 g/mol, XLogP of 8.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[(1-bromo-3,4,5,6,7,8-hexafluoronaphthalen-2-yl)methoxy]-3,4,5,6,7,8-hexafluoronaphthalene is sourced from PubChem (CID 139248166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).