1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-bromo-1,2,3,4-tetrahydronaphthalene;6-bromo-1,2,3,4-tetrahydronaphthalen-1-ol

C29H26Br2F6O2 — CID 165056492

IUPAC1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-bromo-1,2,3,4-tetrahydronaphthalene;6-bromo-1,2,3,4-tetrahydronaphthalen-1-ol
SMILESFC(F)(F)c1cc(COC2CCCc3cc(Br)ccc32)cc(C(F)(F)F)c1.OC1CCCc2cc(Br)ccc21
InChIInChI=1S/C19H15BrF6O.C10H11BrO/c20-15-4-5-16-12(8-15)2-1-3-17(16)27-10-11-6-13(18(21,22)23)9-14(7-11)19(24,25)26;11-8-4-5-9-7(6-8)2-1-3-10(9)12/h4-9,17H,1-3,10H2;4-6,10,12H,1-3H2
InChIKeyQMZSAYCUQOCQNH-UHFFFAOYSA-N
MW680.32 g/mol
LogP9.90
Rot. Bonds3

About 1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-bromo-1,2,3,4-tetrahydronaphthalene;6-bromo-1,2,3,4-tetrahydronaphthalen-1-ol

1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-bromo-1,2,3,4-tetrahydronaphthalene;6-bromo-1,2,3,4-tetrahydronaphthalen-1-ol (PubChem CID 165056492) has the molecular formula C29H26Br2F6O2 and a molecular weight of 680.32 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-bromo-1,2,3,4-tetrahydronaphthalene;6-bromo-1,2,3,4-tetrahydronaphthalen-1-ol.

Molecular Properties

Compound Name1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-bromo-1,2,3,4-tetrahydronaphthalene;6-bromo-1,2,3,4-tetrahydronaphthalen-1-ol
PubChem CID165056492
Molecular FormulaC29H26Br2F6O2
Molecular Weight680.32 g/mol
Exact Mass678.02
IUPAC Name1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-bromo-1,2,3,4-tetrahydronaphthalene;6-bromo-1,2,3,4-tetrahydronaphthalen-1-ol
SMILESFC(F)(F)c1cc(COC2CCCc3cc(Br)ccc32)cc(C(F)(F)F)c1.OC1CCCc2cc(Br)ccc21
InChIInChI=1S/C19H15BrF6O.C10H11BrO/c20-15-4-5-16-12(8-15)2-1-3-17(16)27-10-11-6-13(18(21,22)23)9-14(7-11)19(24,25)26;11-8-4-5-9-7(6-8)2-1-3-10(9)12/h4-9,17H,1-3,10H2;4-6,10,12H,1-3H2
InChIKeyQMZSAYCUQOCQNH-UHFFFAOYSA-N
XLogP9.90
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.32
LogP ≤ 59.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-bromo-1,2,3,4-tetrahydronaphthalene;6-bromo-1,2,3,4-tetrahydronaphthalen-1-ol with MolForge

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Related Compounds

Bis[2-bromo-4-phenyl-6-(trifluoromethyl)phenyl]methanol
CID 101389705
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CID 139037908
(5-Bromo-2-naphthalen-1-ylphenyl)-bis(4-fluorophenyl)methanol
CID 140964005
2-Bromo-6-[[(6-bromonaphthalen-2-yl)-[4-(3,5-difluorophenyl)cyclohexyl]methoxy]-[4-(3,5-difluorophenyl)cyclohexyl]methyl]naphthalene
CID 141361731
1-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-6-bromo-1,2,3,4-tetrahydronaphthalene
CID 155181434
4-Bromo-2-[(4-ethylphenyl)methyl]-1-(trifluoromethyl)benzene;[5-bromo-2-(trifluoromethyl)phenyl]-(4-ethylphenyl)methanol
CID 160871203
5-Bromo-7,8-difluoro-4-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-ol
CID 163970416
1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-bromo-2,3-dihydro-1H-indene;5-bromo-2,3-dihydro-1H-inden-1-ol
CID 164947446
3,6-Dibromo-9-(2,5-dimethylphenyl)-10,10-bis(trifluoromethyl)anthracen-9-ol
CID 178176785
6-Bromo-2-naphthyl-4-vinylbenzyl ether
CID 129834494
1-(4-Bromonaphthalen-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol
CID 103210357
1-(4-Bromonaphthalen-1-yl)-3-(2,2-difluoroethoxy)propan-1-ol
CID 103210358

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-bromo-1,2,3,4-tetrahydronaphthalene;6-bromo-1,2,3,4-tetrahydronaphthalen-1-ol?
The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-bromo-1,2,3,4-tetrahydronaphthalene;6-bromo-1,2,3,4-tetrahydronaphthalen-1-ol (CID 165056492) is 1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-bromo-1,2,3,4-tetrahydronaphthalene;6-bromo-1,2,3,4-tetrahydronaphthalen-1-ol.
What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-bromo-1,2,3,4-tetrahydronaphthalene;6-bromo-1,2,3,4-tetrahydronaphthalen-1-ol?
The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-bromo-1,2,3,4-tetrahydronaphthalene;6-bromo-1,2,3,4-tetrahydronaphthalen-1-ol is FC(F)(F)c1cc(COC2CCCc3cc(Br)ccc32)cc(C(F)(F)F)c1.OC1CCCc2cc(Br)ccc21.
What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-bromo-1,2,3,4-tetrahydronaphthalene;6-bromo-1,2,3,4-tetrahydronaphthalen-1-ol?
The InChIKey is QMZSAYCUQOCQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF6O.C10H11BrO/c20-15-4-5-16-12(8-15)2-1-3-17(16)27-10-11-6-13(18(21,22)23)9-14(7-11)19(24,25)26;11-8-4-5-9-7(6-8)2-1-3-10(9)12/h4-9,17H,1-3,10H2;4-6,10,12H,1-3H2.
What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-bromo-1,2,3,4-tetrahydronaphthalene;6-bromo-1,2,3,4-tetrahydronaphthalen-1-ol?
1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-bromo-1,2,3,4-tetrahydronaphthalene;6-bromo-1,2,3,4-tetrahydronaphthalen-1-ol has a molecular weight of 680.32 g/mol, XLogP of 9.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-bromo-1,2,3,4-tetrahydronaphthalene;6-bromo-1,2,3,4-tetrahydronaphthalen-1-ol is sourced from PubChem (CID 165056492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).