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

C20H21ClF4O2 — CID 10309755

IUPAC2-[(4-chlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C20H21ClF4O2/c1-18(2,16-10-15(22)8-9-17(16)27-3)12-19(26,20(23,24)25)11-13-4-6-14(21)7-5-13/h4-10,26H,11-12H2,1-3H3
InChIKeyAGGMHZBJHNUETP-UHFFFAOYSA-N
MW404.83 g/mol
LogP5.69
Rot. Bonds6

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

2-[(4-chlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol (PubChem CID 10309755) has the molecular formula C20H21ClF4O2 and a molecular weight of 404.83 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
PubChem CID10309755
Molecular FormulaC20H21ClF4O2
Molecular Weight404.83 g/mol
Exact Mass404.12
IUPAC Name2-[(4-chlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C20H21ClF4O2/c1-18(2,16-10-15(22)8-9-17(16)27-3)12-19(26,20(23,24)25)11-13-4-6-14(21)7-5-13/h4-10,26H,11-12H2,1-3H3
InChIKeyAGGMHZBJHNUETP-UHFFFAOYSA-N
XLogP5.69
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.83
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-Dichlorobenzyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
CID 10127340
2-(3,5-Dimethylbenzyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
CID 10150743
2-(3-Chlorobenzyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
CID 10150851
2-(2,5-Dichlorobenzyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
CID 10151357
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-(3-Chloro-5-methylbenzyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
CID 10216465
2-(2,6-Dichlorobenzyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
CID 10216788
2-Benzyl-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
CID 10237223
2-(2,3-Dichlorobenzyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
CID 10238297

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol (CID 10309755) is 2-[(4-chlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol is COc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?
The InChIKey is AGGMHZBJHNUETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF4O2/c1-18(2,16-10-15(22)8-9-17(16)27-3)12-19(26,20(23,24)25)11-13-4-6-14(21)7-5-13/h4-10,26H,11-12H2,1-3H3.
What are the key properties of 2-[(4-chlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?
2-[(4-chlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol has a molecular weight of 404.83 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol is sourced from PubChem (CID 10309755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).