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

C21H8Br2F6O — CID 139248167

IUPAC1-bromo-2-[(1-bromonaphthalen-2-yl)oxymethyl]-3,4,5,6,7,8-hexafluoronaphthalene
SMILESFc1c(F)c(F)c2c(Br)c(COc3ccc4ccccc4c3Br)c(F)c(F)c2c1F
InChIInChI=1S/C21H8Br2F6O/c22-14-9-4-2-1-3-8(9)5-6-11(14)30-7-10-15(23)12-13(18(26)16(10)24)19(27)21(29)20(28)17(12)25/h1-6H,7H2
InChIKeyNBEOJSFWSPZJGO-UHFFFAOYSA-N
MW550.09 g/mol
LogP7.93
Rot. Bonds3

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

1-bromo-2-[(1-bromonaphthalen-2-yl)oxymethyl]-3,4,5,6,7,8-hexafluoronaphthalene (PubChem CID 139248167) has the molecular formula C21H8Br2F6O and a molecular weight of 550.09 g/mol. Its IUPAC name is 1-bromo-2-[(1-bromonaphthalen-2-yl)oxymethyl]-3,4,5,6,7,8-hexafluoronaphthalene.

Molecular Properties

Compound Name1-bromo-2-[(1-bromonaphthalen-2-yl)oxymethyl]-3,4,5,6,7,8-hexafluoronaphthalene
PubChem CID139248167
Molecular FormulaC21H8Br2F6O
Molecular Weight550.09 g/mol
Exact Mass547.88
IUPAC Name1-bromo-2-[(1-bromonaphthalen-2-yl)oxymethyl]-3,4,5,6,7,8-hexafluoronaphthalene
SMILESFc1c(F)c(F)c2c(Br)c(COc3ccc4ccccc4c3Br)c(F)c(F)c2c1F
InChIInChI=1S/C21H8Br2F6O/c22-14-9-4-2-1-3-8(9)5-6-11(14)30-7-10-15(23)12-13(18(26)16(10)24)19(27)21(29)20(28)17(12)25/h1-6H,7H2
InChIKeyNBEOJSFWSPZJGO-UHFFFAOYSA-N
XLogP7.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.09
LogP ≤ 57.93
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

2-Benzyloxy-1-bromonaphthalene
CID 378883
1-Bromo-2-allyloxynaphthalene
CID 2268924
1-Bromo-2-ethoxynaphthalene
CID 10966944
3-bromo-2-[(E)-3-(4-fluorophenyl)prop-2-enoxy]-1-methylnaphthalene
CID 135067953
1-Bromo-2-[(1-bromo-3,4,5,6,7,8-hexafluoronaphthalen-2-yl)methoxy]-3,4,5,6,7,8-hexafluoronaphthalene
CID 139248166
9-Bromo-10-(2,6-difluoro-4-methoxyphenyl)phenanthrene
CID 154709387
1-Bromo-6-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-2-methoxynaphthalene
CID 164668412
1-Bromo-3-(3,5-difluorophenyl)-2-phenylmethoxynaphthalene
CID 164672872
(Z)-7-(2-bromo-5-fluoro-3-methylstyryl)-1,6-dimethoxynaphthalene
CID 167713719
(Z)-3-(2-bromo-3-isopropoxystyryl)-1,2-difluorophenanthrene
CID 167713725
(Z)-3-(2-bromo-3-methylstyryl)-1,2-difluoro-7-methoxyphenanthrene
CID 167713726
(Z)-3-(2-(1-bromonaphthalen-2-yl)vinyl)-1,2-difluoro-7-methoxyphenanthrene
CID 167713740

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[(1-bromonaphthalen-2-yl)oxymethyl]-3,4,5,6,7,8-hexafluoronaphthalene?
The IUPAC name of 1-bromo-2-[(1-bromonaphthalen-2-yl)oxymethyl]-3,4,5,6,7,8-hexafluoronaphthalene (CID 139248167) is 1-bromo-2-[(1-bromonaphthalen-2-yl)oxymethyl]-3,4,5,6,7,8-hexafluoronaphthalene.
What is the SMILES notation for 1-bromo-2-[(1-bromonaphthalen-2-yl)oxymethyl]-3,4,5,6,7,8-hexafluoronaphthalene?
The canonical SMILES for 1-bromo-2-[(1-bromonaphthalen-2-yl)oxymethyl]-3,4,5,6,7,8-hexafluoronaphthalene is Fc1c(F)c(F)c2c(Br)c(COc3ccc4ccccc4c3Br)c(F)c(F)c2c1F.
What is the InChIKey of 1-bromo-2-[(1-bromonaphthalen-2-yl)oxymethyl]-3,4,5,6,7,8-hexafluoronaphthalene?
The InChIKey is NBEOJSFWSPZJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H8Br2F6O/c22-14-9-4-2-1-3-8(9)5-6-11(14)30-7-10-15(23)12-13(18(26)16(10)24)19(27)21(29)20(28)17(12)25/h1-6H,7H2.
What are the key properties of 1-bromo-2-[(1-bromonaphthalen-2-yl)oxymethyl]-3,4,5,6,7,8-hexafluoronaphthalene?
1-bromo-2-[(1-bromonaphthalen-2-yl)oxymethyl]-3,4,5,6,7,8-hexafluoronaphthalene has a molecular weight of 550.09 g/mol, XLogP of 7.93, 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-bromonaphthalen-2-yl)oxymethyl]-3,4,5,6,7,8-hexafluoronaphthalene is sourced from PubChem (CID 139248167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).