3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroxypropanenitrile

C9H6ClF3N2O2 — CID 171870889

IUPAC3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroxypropanenitrile
SMILESN#CC(O)C(O)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C9H6ClF3N2O2/c10-5-1-4(9(11,12)13)3-15-7(5)8(17)6(16)2-14/h1,3,6,8,16-17H
InChIKeyOEHOCYNHURXYLN-UHFFFAOYSA-N
MW266.61 g/mol
LogP1.67
Rot. Bonds2

About 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroxypropanenitrile

3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroxypropanenitrile (PubChem CID 171870889) has the molecular formula C9H6ClF3N2O2 and a molecular weight of 266.61 g/mol. Its IUPAC name is 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroxypropanenitrile.

Molecular Properties

Compound Name3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroxypropanenitrile
PubChem CID171870889
Molecular FormulaC9H6ClF3N2O2
Molecular Weight266.61 g/mol
Exact Mass266.01
IUPAC Name3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroxypropanenitrile
SMILESN#CC(O)C(O)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C9H6ClF3N2O2/c10-5-1-4(9(11,12)13)3-15-7(5)8(17)6(16)2-14/h1,3,6,8,16-17H
InChIKeyOEHOCYNHURXYLN-UHFFFAOYSA-N
XLogP1.67
TPSA77.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.61
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetonitrile;hydrochloride
CID 23078241
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoacetate
CID 152766144
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-thiophen-2-ylacetonitrile
CID 4553007
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2,4-dichlorophenyl)acetonitrile
CID 3758411
3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pentan-2-ol
CID 63201271
2,3-dihydroxy-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]propanenitrile
CID 171871161
N-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroxypropyl]acetamide
CID 170830717
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(cyanomethylsulfanyl)-3-oxobutanenitrile
CID 51086328
3-chloro-2-pentan-3-yl-5-(trifluoromethyl)pyridine
CID 138603693
[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyanomethyl]phenyl] acetate
CID 3818928
3-chloro-2-(1-fluoro-2-iodoethyl)-5-(trifluoromethyl)pyridine
CID 163548685
[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(4-methoxyphenyl)methanol
CID 4522761

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroxypropanenitrile?
The IUPAC name of 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroxypropanenitrile (CID 171870889) is 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroxypropanenitrile.
What is the SMILES notation for 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroxypropanenitrile?
The canonical SMILES for 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroxypropanenitrile is N#CC(O)C(O)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroxypropanenitrile?
The InChIKey is OEHOCYNHURXYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3N2O2/c10-5-1-4(9(11,12)13)3-15-7(5)8(17)6(16)2-14/h1,3,6,8,16-17H.
What are the key properties of 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroxypropanenitrile?
3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroxypropanenitrile has a molecular weight of 266.61 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroxypropanenitrile is sourced from PubChem (CID 171870889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).