2-[4-[(3-chloroquinolin-4-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-4-fluorophenol

C22H20ClF4NO2 — CID 10173613

IUPAC2-[4-[(3-chloroquinolin-4-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-4-fluorophenol
SMILESCC(C)(CC(O)(Cc1c(Cl)cnc2ccccc12)C(F)(F)F)c1cc(F)ccc1O
InChIInChI=1S/C22H20ClF4NO2/c1-20(2,16-9-13(24)7-8-19(16)29)12-21(30,22(25,26)27)10-15-14-5-3-4-6-18(14)28-11-17(15)23/h3-9,11,29-30H,10,12H2,1-2H3
InChIKeyPMJZOTWPYOTYBD-UHFFFAOYSA-N
MW441.85 g/mol
LogP5.94
Rot. Bonds5

About 2-[4-[(3-chloroquinolin-4-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-4-fluorophenol

2-[4-[(3-chloroquinolin-4-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-4-fluorophenol (PubChem CID 10173613) has the molecular formula C22H20ClF4NO2 and a molecular weight of 441.85 g/mol. Its IUPAC name is 2-[4-[(3-chloroquinolin-4-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-4-fluorophenol.

Molecular Properties

Compound Name2-[4-[(3-chloroquinolin-4-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-4-fluorophenol
PubChem CID10173613
Molecular FormulaC22H20ClF4NO2
Molecular Weight441.85 g/mol
Exact Mass441.11
IUPAC Name2-[4-[(3-chloroquinolin-4-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-4-fluorophenol
SMILESCC(C)(CC(O)(Cc1c(Cl)cnc2ccccc12)C(F)(F)F)c1cc(F)ccc1O
InChIInChI=1S/C22H20ClF4NO2/c1-20(2,16-9-13(24)7-8-19(16)29)12-21(30,22(25,26)27)10-15-14-5-3-4-6-18(14)28-11-17(15)23/h3-9,11,29-30H,10,12H2,1-2H3
InChIKeyPMJZOTWPYOTYBD-UHFFFAOYSA-N
XLogP5.94
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.85
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[4-[(3-chloroquinolin-4-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-4-fluorophenol with MolForge

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Related Compounds

5-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(quinolin-4-ylmethyl)pentan-2-yl]phenol
CID 22398563
2-(4-benzyl-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl)-4-fluorophenol
CID 58959924
4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl]phenol
CID 11546029
4-fluoro-2-[5,5,5-trifluoro-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxy-2-methylpentan-2-yl]phenol
CID 58959967
4-fluoro-2-[(4R)-5,5,5-trifluoro-4-hydroxy-2-methyl-4-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-yl]phenol
CID 46937290
4-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-2,6-dimethylbenzonitrile
CID 58960010
1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-(pyridin-2-ylmethyl)pentan-2-ol
CID 71146377
2-[(3,4-dichlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
CID 10238296
2-[[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]isoquinolin-1-one
CID 159466019
2-[(2-chlorophenyl)methyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methylpentanamide
CID 150464749
4-(2-ethyl-5-fluorophenyl)-1,1,1-trifluoro-2-[(7-fluoroquinolin-4-yl)methyl]-4-methylpentan-2-ol
CID 71146383
1,1,1-trifluoro-4-(1-methoxynaphthalen-2-yl)-4-methyl-2-(quinolin-4-ylmethyl)pentan-2-ol
CID 22398612

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chloroquinolin-4-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-4-fluorophenol?
The IUPAC name of 2-[4-[(3-chloroquinolin-4-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-4-fluorophenol (CID 10173613) is 2-[4-[(3-chloroquinolin-4-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-4-fluorophenol.
What is the SMILES notation for 2-[4-[(3-chloroquinolin-4-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-4-fluorophenol?
The canonical SMILES for 2-[4-[(3-chloroquinolin-4-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-4-fluorophenol is CC(C)(CC(O)(Cc1c(Cl)cnc2ccccc12)C(F)(F)F)c1cc(F)ccc1O.
What is the InChIKey of 2-[4-[(3-chloroquinolin-4-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-4-fluorophenol?
The InChIKey is PMJZOTWPYOTYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF4NO2/c1-20(2,16-9-13(24)7-8-19(16)29)12-21(30,22(25,26)27)10-15-14-5-3-4-6-18(14)28-11-17(15)23/h3-9,11,29-30H,10,12H2,1-2H3.
What are the key properties of 2-[4-[(3-chloroquinolin-4-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-4-fluorophenol?
2-[4-[(3-chloroquinolin-4-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-4-fluorophenol has a molecular weight of 441.85 g/mol, XLogP of 5.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-chloroquinolin-4-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-4-fluorophenol is sourced from PubChem (CID 10173613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).