2-[(3,5-dibromophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-methylpentan-2-ol

C41H40Br2F12O4 — CID 88546291

IUPAC2-[(3,5-dibromophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-methylpentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc(Br)cc(Br)c1)C(F)(F)F.COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cccc(C(F)(F)F)c1F)C(F)(F)F
InChIInChI=1S/C21H20F8O2.C20H20Br2F4O2/c1-18(2,15-9-13(22)7-8-16(15)31-3)11-19(30,21(27,28)29)10-12-5-4-6-14(17(12)23)20(24,25)26;1-18(2,16-9-15(23)4-5-17(16)28-3)11-19(27,20(24,25)26)10-12-6-13(21)8-14(22)7-12/h4-9,30H,10-11H2,1-3H3;4-9,27H,10-11H2,1-3H3
InChIKeyHPTVITVXGYYUBX-UHFFFAOYSA-N
MW984.55 g/mol
LogP12.76
Rot. Bonds12

About 2-[(3,5-dibromophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-methylpentan-2-ol

2-[(3,5-dibromophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-methylpentan-2-ol (PubChem CID 88546291) has the molecular formula C41H40Br2F12O4 and a molecular weight of 984.55 g/mol. Its IUPAC name is 2-[(3,5-dibromophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-methylpentan-2-ol.

Molecular Properties

Compound Name2-[(3,5-dibromophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-methylpentan-2-ol
PubChem CID88546291
Molecular FormulaC41H40Br2F12O4
Molecular Weight984.55 g/mol
Exact Mass982.11
IUPAC Name2-[(3,5-dibromophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-methylpentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc(Br)cc(Br)c1)C(F)(F)F.COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cccc(C(F)(F)F)c1F)C(F)(F)F
InChIInChI=1S/C21H20F8O2.C20H20Br2F4O2/c1-18(2,15-9-13(22)7-8-16(15)31-3)11-19(30,21(27,28)29)10-12-5-4-6-14(17(12)23)20(24,25)26;1-18(2,16-9-15(23)4-5-17(16)28-3)11-19(27,20(24,25)26)10-12-6-13(21)8-14(22)7-12/h4-9,30H,10-11H2,1-3H3;4-9,27H,10-11H2,1-3H3
InChIKeyHPTVITVXGYYUBX-UHFFFAOYSA-N
XLogP12.76
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500984.55
LogP ≤ 512.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3,5-dibromophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-methylpentan-2-ol with MolForge

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Related Compounds

2-(2-Bromobenzyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
CID 10310476
5,17-Dibromo-11,23-bis(2,3,4,5,6-pentafluorophenyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
CID 102428744
2-[(4-Bromophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
CID 10127498
2-[(3,5-Dibromophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
CID 10174788
2-(3-Bromobenzyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
CID 10310475
1-(3-Bromo-2-fluorophenyl)-1-(4-methoxy-3-methylphenyl)ethanol
CID 57825093
1-(3-Bromo-5-fluorophenyl)-1-(4-methoxy-3-methylphenyl)ethanol
CID 57825124
2-[(5-Bromo-2-fluoro-3-methylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
CID 58959931
1,1,1-Trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(3-phenylphenyl)methyl]pentan-2-ol
CID 58959980
1,1,1-Trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-4-methylpentan-2-ol
CID 58960015
(1R)-1-(3-bromo-5-fluorophenyl)-1-(4-methoxy-3-methylphenyl)ethanol
CID 67347562
(1S)-1-(3-bromo-5-fluorophenyl)-1-(4-methoxy-3-methylphenyl)ethanol
CID 67347564

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dibromophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-methylpentan-2-ol?
The IUPAC name of 2-[(3,5-dibromophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-methylpentan-2-ol (CID 88546291) is 2-[(3,5-dibromophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-methylpentan-2-ol.
What is the SMILES notation for 2-[(3,5-dibromophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-methylpentan-2-ol?
The canonical SMILES for 2-[(3,5-dibromophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-methylpentan-2-ol is COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc(Br)cc(Br)c1)C(F)(F)F.COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cccc(C(F)(F)F)c1F)C(F)(F)F.
What is the InChIKey of 2-[(3,5-dibromophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-methylpentan-2-ol?
The InChIKey is HPTVITVXGYYUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F8O2.C20H20Br2F4O2/c1-18(2,15-9-13(22)7-8-16(15)31-3)11-19(30,21(27,28)29)10-12-5-4-6-14(17(12)23)20(24,25)26;1-18(2,16-9-15(23)4-5-17(16)28-3)11-19(27,20(24,25)26)10-12-6-13(21)8-14(22)7-12/h4-9,30H,10-11H2,1-3H3;4-9,27H,10-11H2,1-3H3.
What are the key properties of 2-[(3,5-dibromophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-methylpentan-2-ol?
2-[(3,5-dibromophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-methylpentan-2-ol has a molecular weight of 984.55 g/mol, XLogP of 12.76, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dibromophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-methylpentan-2-ol is sourced from PubChem (CID 88546291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).