2,2,2-trifluoro-1-[3-(quinolin-2-ylmethoxy)phenyl]-1-(1,3-thiazol-2-yl)ethanol

C21H15F3N2O2S — CID 19101653

IUPAC2,2,2-trifluoro-1-[3-(quinolin-2-ylmethoxy)phenyl]-1-(1,3-thiazol-2-yl)ethanol
SMILESOC(c1cccc(OCc2ccc3ccccc3n2)c1)(c1nccs1)C(F)(F)F
InChIInChI=1S/C21H15F3N2O2S/c22-21(23,24)20(27,19-25-10-11-29-19)15-5-3-6-17(12-15)28-13-16-9-8-14-4-1-2-7-18(14)26-16/h1-12,27H,13H2
InChIKeyWBZGYFNKICOFEC-UHFFFAOYSA-N
MW416.42 g/mol
LogP5.07
Rot. Bonds5

About 2,2,2-trifluoro-1-[3-(quinolin-2-ylmethoxy)phenyl]-1-(1,3-thiazol-2-yl)ethanol

2,2,2-trifluoro-1-[3-(quinolin-2-ylmethoxy)phenyl]-1-(1,3-thiazol-2-yl)ethanol (PubChem CID 19101653) has the molecular formula C21H15F3N2O2S and a molecular weight of 416.42 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-(quinolin-2-ylmethoxy)phenyl]-1-(1,3-thiazol-2-yl)ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[3-(quinolin-2-ylmethoxy)phenyl]-1-(1,3-thiazol-2-yl)ethanol
PubChem CID19101653
Molecular FormulaC21H15F3N2O2S
Molecular Weight416.42 g/mol
Exact Mass416.08
IUPAC Name2,2,2-trifluoro-1-[3-(quinolin-2-ylmethoxy)phenyl]-1-(1,3-thiazol-2-yl)ethanol
SMILESOC(c1cccc(OCc2ccc3ccccc3n2)c1)(c1nccs1)C(F)(F)F
InChIInChI=1S/C21H15F3N2O2S/c22-21(23,24)20(27,19-25-10-11-29-19)15-5-3-6-17(12-15)28-13-16-9-8-14-4-1-2-7-18(14)26-16/h1-12,27H,13H2
InChIKeyWBZGYFNKICOFEC-UHFFFAOYSA-N
XLogP5.07
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.42
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,2,2-trifluoro-1-[3-(quinolin-2-ylmethoxy)phenyl]-1-(1,3-thiazol-2-yl)ethanol with MolForge

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Related Compounds

1-[3-(quinolin-2-ylmethoxy)phenyl]-6-[3-(trifluoromethyl)phenoxy]hexan-1-ol
CID 21280483
[3-(quinolin-2-ylmethoxy)phenyl]boronic acid
CID 43327889
2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]acetic acid
CID 22241469
1-(3-phenylmethoxyphenyl)-1-(1,3-thiazol-2-yl)propan-1-ol
CID 15049958
2-methoxy-2-[3-(naphthalen-2-ylmethoxy)phenyl]-2-(1,3-thiazol-2-yl)ethanol
CID 19773121
2-[[3-(bromomethyl)phenoxy]methyl]quinoline
CID 43324683
2-[[3-[(2-ethylphenyl)methoxy]phenoxy]methyl]quinoline
CID 18727386
2-methyl-4-(quinolin-2-ylmethoxy)benzoic acid
CID 67896812
2-methyl-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid
CID 22616018
3-(quinolin-2-ylmethoxy)thiophene-2-carboxylic acid
CID 63338487
2-(3-phenylpentan-3-yl)-4-(quinolin-2-ylmethoxy)benzoic acid
CID 69253282
acetamide;3-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]benzoic acid
CID 22616056

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[3-(quinolin-2-ylmethoxy)phenyl]-1-(1,3-thiazol-2-yl)ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[3-(quinolin-2-ylmethoxy)phenyl]-1-(1,3-thiazol-2-yl)ethanol (CID 19101653) is 2,2,2-trifluoro-1-[3-(quinolin-2-ylmethoxy)phenyl]-1-(1,3-thiazol-2-yl)ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[3-(quinolin-2-ylmethoxy)phenyl]-1-(1,3-thiazol-2-yl)ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[3-(quinolin-2-ylmethoxy)phenyl]-1-(1,3-thiazol-2-yl)ethanol is OC(c1cccc(OCc2ccc3ccccc3n2)c1)(c1nccs1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[3-(quinolin-2-ylmethoxy)phenyl]-1-(1,3-thiazol-2-yl)ethanol?
The InChIKey is WBZGYFNKICOFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O2S/c22-21(23,24)20(27,19-25-10-11-29-19)15-5-3-6-17(12-15)28-13-16-9-8-14-4-1-2-7-18(14)26-16/h1-12,27H,13H2.
What are the key properties of 2,2,2-trifluoro-1-[3-(quinolin-2-ylmethoxy)phenyl]-1-(1,3-thiazol-2-yl)ethanol?
2,2,2-trifluoro-1-[3-(quinolin-2-ylmethoxy)phenyl]-1-(1,3-thiazol-2-yl)ethanol has a molecular weight of 416.42 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[3-(quinolin-2-ylmethoxy)phenyl]-1-(1,3-thiazol-2-yl)ethanol is sourced from PubChem (CID 19101653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).