1,1,1-trifluoro-2-(7-fluoro-4-methylquinolin-8-yl)-4-(4-fluorophenyl)-4-methylpentan-2-ol

C22H20F5NO — CID 22398545

IUPAC1,1,1-trifluoro-2-(7-fluoro-4-methylquinolin-8-yl)-4-(4-fluorophenyl)-4-methylpentan-2-ol
SMILESCc1ccnc2c(C(O)(CC(C)(C)c3ccc(F)cc3)C(F)(F)F)c(F)ccc12
InChIInChI=1S/C22H20F5NO/c1-13-10-11-28-19-16(13)8-9-17(24)18(19)21(29,22(25,26)27)12-20(2,3)14-4-6-15(23)7-5-14/h4-11,29H,12H2,1-3H3
InChIKeyVAKGPQCVNHUBLU-UHFFFAOYSA-N
MW409.40 g/mol
LogP5.94
Rot. Bonds4

About 1,1,1-trifluoro-2-(7-fluoro-4-methylquinolin-8-yl)-4-(4-fluorophenyl)-4-methylpentan-2-ol

1,1,1-trifluoro-2-(7-fluoro-4-methylquinolin-8-yl)-4-(4-fluorophenyl)-4-methylpentan-2-ol (PubChem CID 22398545) has the molecular formula C22H20F5NO and a molecular weight of 409.40 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(7-fluoro-4-methylquinolin-8-yl)-4-(4-fluorophenyl)-4-methylpentan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(7-fluoro-4-methylquinolin-8-yl)-4-(4-fluorophenyl)-4-methylpentan-2-ol
PubChem CID22398545
Molecular FormulaC22H20F5NO
Molecular Weight409.40 g/mol
Exact Mass409.15
IUPAC Name1,1,1-trifluoro-2-(7-fluoro-4-methylquinolin-8-yl)-4-(4-fluorophenyl)-4-methylpentan-2-ol
SMILESCc1ccnc2c(C(O)(CC(C)(C)c3ccc(F)cc3)C(F)(F)F)c(F)ccc12
InChIInChI=1S/C22H20F5NO/c1-13-10-11-28-19-16(13)8-9-17(24)18(19)21(29,22(25,26)27)12-20(2,3)14-4-6-15(23)7-5-14/h4-11,29H,12H2,1-3H3
InChIKeyVAKGPQCVNHUBLU-UHFFFAOYSA-N
XLogP5.94
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.40
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1,1,1-trifluoro-2-(7-fluoro-4-methylquinolin-8-yl)-4-(4-fluorophenyl)-4-methylpentan-2-ol with MolForge

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Related Compounds

4-(Hydroxymethyl)quinoline
CID 80479
alpha,alpha-Diphenyl-2-pyridineethanol
CID 234268
1-[2,8-Bis(trifluoromethyl)-4-quinolyl]-2-(dipropylamino)ethanol
CID 432292
4-(3-(6-Isopropylquinolin-8-yl)phenyl)-2-methyl-3-(pyridin-4-yl)butan-2-ol
CID 20814950
1-[2,8-Bis(trifluoromethyl)quinolin-4-yl]-2-(2-phenylethylamino)ethanol
CID 46233016
1-[2,8-Bis(trifluoromethyl)quinolin-4-yl]-2-[di(propan-2-yl)amino]ethanol
CID 91559335
4-Quinolin-3-ylphenol
CID 11746183
3-Quinolinemethanol, alpha-methyl-
CID 12415752
alpha-2-Pyridinyl-2,8-bis(trifluoromethyl)-4-quinolinemethanol
CID 129617
Quinolin-8-ylmethanol
CID 594412
1-(1-Phenyl-1H-pyrrol-3-ylmethyl)-4-(3-trifluoromethyl-phenyl)-piperidin-4-ol
CID 10597114
4-[(E)-2-(2-hydroxyphenyl)vinyl]-1-methylquinolinium
CID 16194418

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-(7-fluoro-4-methylquinolin-8-yl)-4-(4-fluorophenyl)-4-methylpentan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-(7-fluoro-4-methylquinolin-8-yl)-4-(4-fluorophenyl)-4-methylpentan-2-ol (CID 22398545) is 1,1,1-trifluoro-2-(7-fluoro-4-methylquinolin-8-yl)-4-(4-fluorophenyl)-4-methylpentan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-(7-fluoro-4-methylquinolin-8-yl)-4-(4-fluorophenyl)-4-methylpentan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-(7-fluoro-4-methylquinolin-8-yl)-4-(4-fluorophenyl)-4-methylpentan-2-ol is Cc1ccnc2c(C(O)(CC(C)(C)c3ccc(F)cc3)C(F)(F)F)c(F)ccc12.
What is the InChIKey of 1,1,1-trifluoro-2-(7-fluoro-4-methylquinolin-8-yl)-4-(4-fluorophenyl)-4-methylpentan-2-ol?
The InChIKey is VAKGPQCVNHUBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F5NO/c1-13-10-11-28-19-16(13)8-9-17(24)18(19)21(29,22(25,26)27)12-20(2,3)14-4-6-15(23)7-5-14/h4-11,29H,12H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-2-(7-fluoro-4-methylquinolin-8-yl)-4-(4-fluorophenyl)-4-methylpentan-2-ol?
1,1,1-trifluoro-2-(7-fluoro-4-methylquinolin-8-yl)-4-(4-fluorophenyl)-4-methylpentan-2-ol has a molecular weight of 409.40 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-(7-fluoro-4-methylquinolin-8-yl)-4-(4-fluorophenyl)-4-methylpentan-2-ol is sourced from PubChem (CID 22398545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).