1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]ethanol;1-[3-(trifluoromethyl)-2-pyridinyl]ethanol

C16H15BrF6N2O2 — CID 158715470

IUPAC1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]ethanol;1-[3-(trifluoromethyl)-2-pyridinyl]ethanol
SMILESCC(O)c1ncc(Br)cc1C(F)(F)F.CC(O)c1ncccc1C(F)(F)F
InChIInChI=1S/C8H7BrF3NO.C8H8F3NO/c1-4(14)7-6(8(10,11)12)2-5(9)3-13-7;1-5(13)7-6(8(9,10)11)3-2-4-12-7/h2-4,14H,1H3;2-5,13H,1H3
InChIKeyIJGFOOZUBLBKDP-UHFFFAOYSA-N
MW461.20 g/mol
LogP5.07
Rot. Bonds2

About 1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]ethanol;1-[3-(trifluoromethyl)-2-pyridinyl]ethanol

1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]ethanol;1-[3-(trifluoromethyl)-2-pyridinyl]ethanol (PubChem CID 158715470) has the molecular formula C16H15BrF6N2O2 and a molecular weight of 461.20 g/mol. Its IUPAC name is 1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]ethanol;1-[3-(trifluoromethyl)-2-pyridinyl]ethanol.

Molecular Properties

Compound Name1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]ethanol;1-[3-(trifluoromethyl)-2-pyridinyl]ethanol
PubChem CID158715470
Molecular FormulaC16H15BrF6N2O2
Molecular Weight461.20 g/mol
Exact Mass460.02
IUPAC Name1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]ethanol;1-[3-(trifluoromethyl)-2-pyridinyl]ethanol
SMILESCC(O)c1ncc(Br)cc1C(F)(F)F.CC(O)c1ncccc1C(F)(F)F
InChIInChI=1S/C8H7BrF3NO.C8H8F3NO/c1-4(14)7-6(8(10,11)12)2-5(9)3-13-7;1-5(13)7-6(8(9,10)11)3-2-4-12-7/h2-4,14H,1H3;2-5,13H,1H3
InChIKeyIJGFOOZUBLBKDP-UHFFFAOYSA-N
XLogP5.07
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.20
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(S)-hydroxy(pyridin-2-yl)methyl]-3-[4-(trifluoromethyl)pyridin-2-yl]-cyclobutanol
CID 71554839
3-[(S)-hydroxy(pyridin-2-yl)methyl]-1-methyl-3-[2-(trifluoromethyl)-4-pyridinyl]cyclobutan-1-ol
CID 71554922
3-[(S)-hydroxy(pyridin-2-yl)methyl]-3-[2-(trifluoromethyl)-4-pyridinyl]cyclobutan-1-ol
CID 71554996
(E)-1,2-bis(5-methyl-2-pyridinyl)ethene-1,2-diol
CID 135520428
N-[2-(5-bromo-3-pyridinyl)-2-hydroxyethyl]-N-propyl-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide
CID 162379672
methyl N-(2-hydroxy-2-pyridin-3-ylethyl)-N-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamate
CID 162379761
N-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-N-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]propanamide
CID 162379826
methyl N-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-N-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamate
CID 168924017
Benzenemethanol, 4-bromo-alpha-(2-(3-pyridinyl)ethenyl)-
CID 6446010
(3-Fluorophenyl)(pyridin-2-yl)methanol
CID 23467199
(1R)-1-(5-bromopyridin-2-yl)ethan-1-ol
CID 23626767
(alphaS)-5-Bromo-alpha-methyl-2-pyridinemethanol
CID 23627082

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]ethanol;1-[3-(trifluoromethyl)-2-pyridinyl]ethanol?
The IUPAC name of 1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]ethanol;1-[3-(trifluoromethyl)-2-pyridinyl]ethanol (CID 158715470) is 1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]ethanol;1-[3-(trifluoromethyl)-2-pyridinyl]ethanol.
What is the SMILES notation for 1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]ethanol;1-[3-(trifluoromethyl)-2-pyridinyl]ethanol?
The canonical SMILES for 1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]ethanol;1-[3-(trifluoromethyl)-2-pyridinyl]ethanol is CC(O)c1ncc(Br)cc1C(F)(F)F.CC(O)c1ncccc1C(F)(F)F.
What is the InChIKey of 1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]ethanol;1-[3-(trifluoromethyl)-2-pyridinyl]ethanol?
The InChIKey is IJGFOOZUBLBKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF3NO.C8H8F3NO/c1-4(14)7-6(8(10,11)12)2-5(9)3-13-7;1-5(13)7-6(8(9,10)11)3-2-4-12-7/h2-4,14H,1H3;2-5,13H,1H3.
What are the key properties of 1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]ethanol;1-[3-(trifluoromethyl)-2-pyridinyl]ethanol?
1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]ethanol;1-[3-(trifluoromethyl)-2-pyridinyl]ethanol has a molecular weight of 461.20 g/mol, XLogP of 5.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]ethanol;1-[3-(trifluoromethyl)-2-pyridinyl]ethanol is sourced from PubChem (CID 158715470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).