5-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(quinolin-4-ylmethyl)pentan-2-yl]phenol

C22H21F4NO2 — CID 22398563

IUPAC5-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(quinolin-4-ylmethyl)pentan-2-yl]phenol
SMILESCC(C)(CC(O)(Cc1ccnc2ccccc12)C(F)(F)F)c1ccc(F)cc1O
InChIInChI=1S/C22H21F4NO2/c1-20(2,17-8-7-15(23)11-19(17)28)13-21(29,22(24,25)26)12-14-9-10-27-18-6-4-3-5-16(14)18/h3-11,28-29H,12-13H2,1-2H3
InChIKeyLTJPVQNAJLSDLD-UHFFFAOYSA-N
MW407.41 g/mol
LogP5.28
Rot. Bonds5

About 5-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(quinolin-4-ylmethyl)pentan-2-yl]phenol

5-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(quinolin-4-ylmethyl)pentan-2-yl]phenol (PubChem CID 22398563) has the molecular formula C22H21F4NO2 and a molecular weight of 407.41 g/mol. Its IUPAC name is 5-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(quinolin-4-ylmethyl)pentan-2-yl]phenol.

Molecular Properties

Compound Name5-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(quinolin-4-ylmethyl)pentan-2-yl]phenol
PubChem CID22398563
Molecular FormulaC22H21F4NO2
Molecular Weight407.41 g/mol
Exact Mass407.15
IUPAC Name5-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(quinolin-4-ylmethyl)pentan-2-yl]phenol
SMILESCC(C)(CC(O)(Cc1ccnc2ccccc12)C(F)(F)F)c1ccc(F)cc1O
InChIInChI=1S/C22H21F4NO2/c1-20(2,17-8-7-15(23)11-19(17)28)13-21(29,22(24,25)26)12-14-9-10-27-18-6-4-3-5-16(14)18/h3-11,28-29H,12-13H2,1-2H3
InChIKeyLTJPVQNAJLSDLD-UHFFFAOYSA-N
XLogP5.28
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.41
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(quinolin-4-ylmethyl)pentan-2-yl]phenol with MolForge

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Related Compounds

1,1,1-trifluoro-4-(1-methoxynaphthalen-2-yl)-4-methyl-2-(quinolin-4-ylmethyl)pentan-2-ol
CID 22398612
1,1,1-trifluoro-4-methyl-2-(quinolin-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pentan-2-ol
CID 22398523
4-(2-ethyl-5-fluorophenyl)-1,1,1-trifluoro-2-[(7-fluoroquinolin-4-yl)methyl]-4-methylpentan-2-ol
CID 71146383
2-[4-[(3-chloroquinolin-4-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-4-fluorophenol
CID 10173613
2-(4-benzyl-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl)-4-fluorophenol
CID 58959924
ethane;1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-N-(2-methylpropyl)-2-(quinolin-4-ylmethyl)pentan-2-amine
CID 142840222
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-N-propyl-2-(quinolin-4-ylmethyl)pentan-2-amine
CID 10322107
1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-(pyridin-2-ylmethyl)pentan-2-ol
CID 71146377
5,5,5-trifluoro-2,4-dimethyl-4-pyridin-4-yl-1-quinolin-4-ylpentan-2-ol
CID 68731437
4-(2-ethyl-5-fluorophenyl)-1,1,1-trifluoro-4-methyl-2-(pyridin-2-ylmethyl)pentan-2-ol
CID 71146381
1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-2-[(isoquinolin-1-ylamino)methyl]-4-methylpentan-2-ol
CID 142776821
2-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-4,6-dimethylbenzonitrile
CID 58960031

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(quinolin-4-ylmethyl)pentan-2-yl]phenol?
The IUPAC name of 5-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(quinolin-4-ylmethyl)pentan-2-yl]phenol (CID 22398563) is 5-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(quinolin-4-ylmethyl)pentan-2-yl]phenol.
What is the SMILES notation for 5-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(quinolin-4-ylmethyl)pentan-2-yl]phenol?
The canonical SMILES for 5-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(quinolin-4-ylmethyl)pentan-2-yl]phenol is CC(C)(CC(O)(Cc1ccnc2ccccc12)C(F)(F)F)c1ccc(F)cc1O.
What is the InChIKey of 5-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(quinolin-4-ylmethyl)pentan-2-yl]phenol?
The InChIKey is LTJPVQNAJLSDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4NO2/c1-20(2,17-8-7-15(23)11-19(17)28)13-21(29,22(24,25)26)12-14-9-10-27-18-6-4-3-5-16(14)18/h3-11,28-29H,12-13H2,1-2H3.
What are the key properties of 5-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(quinolin-4-ylmethyl)pentan-2-yl]phenol?
5-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(quinolin-4-ylmethyl)pentan-2-yl]phenol has a molecular weight of 407.41 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(quinolin-4-ylmethyl)pentan-2-yl]phenol is sourced from PubChem (CID 22398563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).