4-chloro-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]butane-1,2-diol

C11H13ClF3NO3 — CID 171894727

IUPAC4-chloro-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]butane-1,2-diol
SMILESOC(CCCl)C(O)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C11H13ClF3NO3/c12-4-3-8(17)10(18)7-1-2-9(16-5-7)19-6-11(13,14)15/h1-2,5,8,10,17-18H,3-4,6H2
InChIKeyAIVAJDUFHCYFMO-UHFFFAOYSA-N
MW299.68 g/mol
LogP2.05
Rot. Bonds6

About 4-chloro-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]butane-1,2-diol

4-chloro-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]butane-1,2-diol (PubChem CID 171894727) has the molecular formula C11H13ClF3NO3 and a molecular weight of 299.68 g/mol. Its IUPAC name is 4-chloro-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]butane-1,2-diol.

Molecular Properties

Compound Name4-chloro-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]butane-1,2-diol
PubChem CID171894727
Molecular FormulaC11H13ClF3NO3
Molecular Weight299.68 g/mol
Exact Mass299.05
IUPAC Name4-chloro-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]butane-1,2-diol
SMILESOC(CCCl)C(O)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C11H13ClF3NO3/c12-4-3-8(17)10(18)7-1-2-9(16-5-7)19-6-11(13,14)15/h1-2,5,8,10,17-18H,3-4,6H2
InChIKeyAIVAJDUFHCYFMO-UHFFFAOYSA-N
XLogP2.05
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.68
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propane-1,2-diol
CID 171860909
S-[3,4-dihydroxy-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]butyl] ethanethioate
CID 171876811
4-chloro-1-(6-chloro-3-pyridinyl)butane-1,2-diol
CID 171893265
1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethanamine
CID 58629100
1-(6-ethoxy-3-pyridinyl)butane-1,2,4-triol
CID 171872420
[3-hydroxy-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propyl] methanesulfonate
CID 123916869
4-chloro-1-(2-methylpyrimidin-5-yl)butane-1,2-diol
CID 171893246
4-bromo-1-(6-methoxy-3-pyridinyl)butane-1,2-diol
CID 171891786
4-sulfanyl-1-[4-(2,2,2-trifluoroethoxy)phenyl]butane-1,2-diol
CID 171874969
(3R,4R)-4-hydroxy-3-(pyrrolidin-1-ylmethyl)-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]butanamide
CID 122446875
3-amino-1-(6-ethoxy-3-pyridinyl)propane-1,2-diol
CID 170828157
4-chloro-1-[3-methoxy-4-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171894675

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]butane-1,2-diol?
The IUPAC name of 4-chloro-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]butane-1,2-diol (CID 171894727) is 4-chloro-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]butane-1,2-diol.
What is the SMILES notation for 4-chloro-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]butane-1,2-diol?
The canonical SMILES for 4-chloro-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]butane-1,2-diol is OC(CCCl)C(O)c1ccc(OCC(F)(F)F)nc1.
What is the InChIKey of 4-chloro-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]butane-1,2-diol?
The InChIKey is AIVAJDUFHCYFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3NO3/c12-4-3-8(17)10(18)7-1-2-9(16-5-7)19-6-11(13,14)15/h1-2,5,8,10,17-18H,3-4,6H2.
What are the key properties of 4-chloro-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]butane-1,2-diol?
4-chloro-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]butane-1,2-diol has a molecular weight of 299.68 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]butane-1,2-diol is sourced from PubChem (CID 171894727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).