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

C21H23ClF4O2 — CID 10216465

IUPAC2-[(3-chloro-5-methylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc(C)cc(Cl)c1)C(F)(F)F
InChIInChI=1S/C21H23ClF4O2/c1-13-7-14(9-15(22)8-13)11-20(27,21(24,25)26)12-19(2,3)17-10-16(23)5-6-18(17)28-4/h5-10,27H,11-12H2,1-4H3
InChIKeyUKKKPJSCGQJZAT-UHFFFAOYSA-N
MW418.86 g/mol
LogP6.00
Rot. Bonds6

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

2-[(3-chloro-5-methylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol (PubChem CID 10216465) has the molecular formula C21H23ClF4O2 and a molecular weight of 418.86 g/mol. Its IUPAC name is 2-[(3-chloro-5-methylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol.

Molecular Properties

Compound Name2-[(3-chloro-5-methylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
PubChem CID10216465
Molecular FormulaC21H23ClF4O2
Molecular Weight418.86 g/mol
Exact Mass418.13
IUPAC Name2-[(3-chloro-5-methylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc(C)cc(Cl)c1)C(F)(F)F
InChIInChI=1S/C21H23ClF4O2/c1-13-7-14(9-15(22)8-13)11-20(27,21(24,25)26)12-19(2,3)17-10-16(23)5-6-18(17)28-4/h5-10,27H,11-12H2,1-4H3
InChIKeyUKKKPJSCGQJZAT-UHFFFAOYSA-N
XLogP6.00
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.86
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(3-chloro-5-methylphenyl)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-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
3-[4-(5-Fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-trifluoromethylpentyl]benzonitrile
CID 10172897
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-(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-[(3-chloro-5-methylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?
The IUPAC name of 2-[(3-chloro-5-methylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol (CID 10216465) is 2-[(3-chloro-5-methylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol.
What is the SMILES notation for 2-[(3-chloro-5-methylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?
The canonical SMILES for 2-[(3-chloro-5-methylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol is COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc(C)cc(Cl)c1)C(F)(F)F.
What is the InChIKey of 2-[(3-chloro-5-methylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?
The InChIKey is UKKKPJSCGQJZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF4O2/c1-13-7-14(9-15(22)8-13)11-20(27,21(24,25)26)12-19(2,3)17-10-16(23)5-6-18(17)28-4/h5-10,27H,11-12H2,1-4H3.
What are the key properties of 2-[(3-chloro-5-methylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?
2-[(3-chloro-5-methylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol has a molecular weight of 418.86 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-5-methylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol is sourced from PubChem (CID 10216465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).