1-[5-bromo-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]nonan-1-ol

C16H23BrF3NO2 — CID 150606929

IUPAC1-[5-bromo-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]nonan-1-ol
SMILESCCCCCCCCC(O)c1cnc(OCC(F)(F)F)c(Br)c1
InChIInChI=1S/C16H23BrF3NO2/c1-2-3-4-5-6-7-8-14(22)12-9-13(17)15(21-10-12)23-11-16(18,19)20/h9-10,14,22H,2-8,11H2,1H3
InChIKeyITBNNHSGGMEJAB-UHFFFAOYSA-N
MW398.26 g/mol
LogP5.57
Rot. Bonds10

About 1-[5-bromo-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]nonan-1-ol

1-[5-bromo-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]nonan-1-ol (PubChem CID 150606929) has the molecular formula C16H23BrF3NO2 and a molecular weight of 398.26 g/mol. Its IUPAC name is 1-[5-bromo-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]nonan-1-ol.

Molecular Properties

Compound Name1-[5-bromo-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]nonan-1-ol
PubChem CID150606929
Molecular FormulaC16H23BrF3NO2
Molecular Weight398.26 g/mol
Exact Mass397.09
IUPAC Name1-[5-bromo-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]nonan-1-ol
SMILESCCCCCCCCC(O)c1cnc(OCC(F)(F)F)c(Br)c1
InChIInChI=1S/C16H23BrF3NO2/c1-2-3-4-5-6-7-8-14(22)12-9-13(17)15(21-10-12)23-11-16(18,19)20/h9-10,14,22H,2-8,11H2,1H3
InChIKeyITBNNHSGGMEJAB-UHFFFAOYSA-N
XLogP5.57
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.26
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]heptan-1-ol
CID 67344061
1-(3-bromo-4-methylphenyl)octan-1-ol
CID 115783206
1-(4-bromo-3-fluorophenyl)nonan-1-ol
CID 81436906
1-(3-bromo-4-chlorophenyl)undecan-1-ol
CID 115566565
5-bromo-6-heptoxypyridin-3-amine
CID 79535566
1-pyrimidin-5-yltridecan-1-ol
CID 102924013
(1S)-1-(4-bromophenyl)octan-1-ol
CID 124554353
1-pyrimidin-5-ylheptan-1-ol
CID 63901616
1-(3-bromo-4-pyridinyl)decan-1-ol
CID 151141391
1-[4-(trifluoromethyl)-3-pyridinyl]nonan-1-ol
CID 102710219
1-[4-(trifluoromethyl)-3-pyridinyl]heptan-1-ol
CID 102707324
1-(3-bromo-4-methoxyphenyl)-5,5,5-trifluoropentan-1-ol
CID 115515338

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]nonan-1-ol?
The IUPAC name of 1-[5-bromo-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]nonan-1-ol (CID 150606929) is 1-[5-bromo-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]nonan-1-ol.
What is the SMILES notation for 1-[5-bromo-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]nonan-1-ol?
The canonical SMILES for 1-[5-bromo-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]nonan-1-ol is CCCCCCCCC(O)c1cnc(OCC(F)(F)F)c(Br)c1.
What is the InChIKey of 1-[5-bromo-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]nonan-1-ol?
The InChIKey is ITBNNHSGGMEJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrF3NO2/c1-2-3-4-5-6-7-8-14(22)12-9-13(17)15(21-10-12)23-11-16(18,19)20/h9-10,14,22H,2-8,11H2,1H3.
What are the key properties of 1-[5-bromo-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]nonan-1-ol?
1-[5-bromo-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]nonan-1-ol has a molecular weight of 398.26 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]nonan-1-ol is sourced from PubChem (CID 150606929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).