2-[(3-bromophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol

C20H21BrF4O2 — CID 10310475

IUPAC2-[(3-bromophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cc1cccc(Br)c1)C(F)(F)F
InChIInChI=1S/C20H21BrF4O2/c1-18(2,16-10-15(22)7-8-17(16)27-3)12-19(26,20(23,24)25)11-13-5-4-6-14(21)9-13/h4-10,26H,11-12H2,1-3H3
InChIKeyCFSXQBCKGNWDCL-UHFFFAOYSA-N
MW449.28 g/mol
LogP5.80
Rot. Bonds6

About 2-[(3-bromophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol

2-[(3-bromophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol (PubChem CID 10310475) has the molecular formula C20H21BrF4O2 and a molecular weight of 449.28 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
PubChem CID10310475
Molecular FormulaC20H21BrF4O2
Molecular Weight449.28 g/mol
Exact Mass448.07
IUPAC Name2-[(3-bromophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cc1cccc(Br)c1)C(F)(F)F
InChIInChI=1S/C20H21BrF4O2/c1-18(2,16-10-15(22)7-8-17(16)27-3)12-19(26,20(23,24)25)11-13-5-4-6-14(21)9-13/h4-10,26H,11-12H2,1-3H3
InChIKeyCFSXQBCKGNWDCL-UHFFFAOYSA-N
XLogP5.80
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.28
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

1,1,1-Trifluoro-4-(5-fluoro-2-methoxy-phenyl)-4-methyl-2-(2-methyl-benzyl)-pentan-2-ol
CID 10126475
1,1,1-Trifluoro-4-(5-fluoro-2-methoxy-phenyl)-4-methyl-2-(4-methyl-benzyl)-pentan-2-ol
CID 10126476
2-(3,5-Dimethylbenzyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
CID 10150743
6-(5-Fluoro-2-methoxyphenyl)-6-methyl-1-phenyl-4-(trifluoromethyl)heptan-4-ol
CID 10194268
2-(2-Fluorobenzyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
CID 10215978
2-Benzyl-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
CID 10237223
1,1,1-Trifluoro-4-(5-fluoro-2-methoxy-phenyl)-4-methyl-2-(3-methyl-benzyl)-pentan-2-ol
CID 10309447
2-(2-Bromobenzyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
CID 10310476
2-(4-Methoxybenzyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
CID 10216152
1,1,1-Trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-phenylpentan-2-ol
CID 44435606
5-(5-Fluoro-2-methoxyphenyl)-5-methyl-1-phenyl-3-(trifluoromethyl)hexan-3-ol
CID 44435611
1-bromo-4-[(Z)-2-(2-tert-butylphenoxy)-1,2-difluoroethenoxy]benzene
CID 53475470

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?
The IUPAC name of 2-[(3-bromophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol (CID 10310475) is 2-[(3-bromophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol is COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cccc(Br)c1)C(F)(F)F.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?
The InChIKey is CFSXQBCKGNWDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrF4O2/c1-18(2,16-10-15(22)7-8-17(16)27-3)12-19(26,20(23,24)25)11-13-5-4-6-14(21)9-13/h4-10,26H,11-12H2,1-3H3.
What are the key properties of 2-[(3-bromophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?
2-[(3-bromophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol has a molecular weight of 449.28 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol is sourced from PubChem (CID 10310475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).