5-(bromomethyl)-6-[[1-(bromomethyl)-3-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methoxymethyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene

C26H26Br2F6O — CID 91042387

IUPAC5-(bromomethyl)-6-[[1-(bromomethyl)-3-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methoxymethyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene
SMILESFC(F)(F)c1cc2c(c(CBr)c1COCc1c(C(F)(F)F)cc3c(c1CBr)CCCC3)CCCC2
InChIInChI=1S/C26H26Br2F6O/c27-11-19-17-7-3-1-5-15(17)9-23(25(29,30)31)21(19)13-35-14-22-20(12-28)18-8-4-2-6-16(18)10-24(22)26(32,33)34/h9-10H,1-8,11-14H2
InChIKeyPLLTXGZOLUUVKT-UHFFFAOYSA-N
MW628.29 g/mol
LogP8.99
Rot. Bonds6

About 5-(bromomethyl)-6-[[1-(bromomethyl)-3-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methoxymethyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene

5-(bromomethyl)-6-[[1-(bromomethyl)-3-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methoxymethyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene (PubChem CID 91042387) has the molecular formula C26H26Br2F6O and a molecular weight of 628.29 g/mol. Its IUPAC name is 5-(bromomethyl)-6-[[1-(bromomethyl)-3-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methoxymethyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name5-(bromomethyl)-6-[[1-(bromomethyl)-3-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methoxymethyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene
PubChem CID91042387
Molecular FormulaC26H26Br2F6O
Molecular Weight628.29 g/mol
Exact Mass626.03
IUPAC Name5-(bromomethyl)-6-[[1-(bromomethyl)-3-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methoxymethyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene
SMILESFC(F)(F)c1cc2c(c(CBr)c1COCc1c(C(F)(F)F)cc3c(c1CBr)CCCC3)CCCC2
InChIInChI=1S/C26H26Br2F6O/c27-11-19-17-7-3-1-5-15(17)9-23(25(29,30)31)21(19)13-35-14-22-20(12-28)18-8-4-2-6-16(18)10-24(22)26(32,33)34/h9-10H,1-8,11-14H2
InChIKeyPLLTXGZOLUUVKT-UHFFFAOYSA-N
XLogP8.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.29
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-(bromomethyl)-6-[[1-(bromomethyl)-3-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methoxymethyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene with MolForge

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Related Compounds

2-(2-Bromo-1-(trifluoromethoxy)ethyl)naphthalene
CID 123131844
9-(Methoxymethyl)-10-[2-(trifluoromethyl)phenyl]phenanthrene
CID 135013137
1-[1-(4-Bromobutoxy)-2,2-difluoroethyl]-4-phenylbenzene
CID 164665809
1-[1-(3-Bromopropoxy)-2,2,2-trifluoroethyl]-4-phenylbenzene
CID 164666422
1-[1-(6-Bromohexoxy)-2,2,2-trifluoroethyl]-4-phenylbenzene
CID 164666423
1-[1-(4-Bromocyclohexyl)oxy-2,2,2-trifluoroethyl]-4-phenylbenzene
CID 164666425
1-[1-(5-Bromopentoxy)-2,2,2-trifluoroethyl]-4-phenylbenzene
CID 164666426
1-[1-(4-Bromobutoxy)-2,2,2-trifluoroethyl]-4-[4-(bromomethyl)phenyl]benzene
CID 164666427
1-[1-(4-Bromobutoxy)-2,2,2-trifluoroethyl]-4-phenylbenzene
CID 164667453
2-[1-(4-Bromobutoxy)-2,2,2-trifluoroethyl]naphthalene
CID 164667454
2-[1-(4-Bromobutoxy)-2,2-difluoroethyl]naphthalene
CID 164667816
2-[1-(4-Bromobutoxy)-2,2,2-trifluoroethyl]-1,3,5-trimethylbenzene
CID 164668209

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-6-[[1-(bromomethyl)-3-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methoxymethyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 5-(bromomethyl)-6-[[1-(bromomethyl)-3-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methoxymethyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene (CID 91042387) is 5-(bromomethyl)-6-[[1-(bromomethyl)-3-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methoxymethyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 5-(bromomethyl)-6-[[1-(bromomethyl)-3-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methoxymethyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 5-(bromomethyl)-6-[[1-(bromomethyl)-3-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methoxymethyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene is FC(F)(F)c1cc2c(c(CBr)c1COCc1c(C(F)(F)F)cc3c(c1CBr)CCCC3)CCCC2.
What is the InChIKey of 5-(bromomethyl)-6-[[1-(bromomethyl)-3-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methoxymethyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene?
The InChIKey is PLLTXGZOLUUVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Br2F6O/c27-11-19-17-7-3-1-5-15(17)9-23(25(29,30)31)21(19)13-35-14-22-20(12-28)18-8-4-2-6-16(18)10-24(22)26(32,33)34/h9-10H,1-8,11-14H2.
What are the key properties of 5-(bromomethyl)-6-[[1-(bromomethyl)-3-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methoxymethyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene?
5-(bromomethyl)-6-[[1-(bromomethyl)-3-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methoxymethyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 628.29 g/mol, XLogP of 8.99, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-6-[[1-(bromomethyl)-3-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methoxymethyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 91042387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).