2,3-dihydroxy-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]propanenitrile

C10H9F3N2O3 — CID 171871161

IUPAC2,3-dihydroxy-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]propanenitrile
SMILESCOc1ncc(C(F)(F)F)cc1C(O)C(O)C#N
InChIInChI=1S/C10H9F3N2O3/c1-18-9-6(8(17)7(16)3-14)2-5(4-15-9)10(11,12)13/h2,4,7-8,16-17H,1H3
InChIKeyQIGKKMWDRMNFBS-UHFFFAOYSA-N
MW262.19 g/mol
LogP1.03
Rot. Bonds3

About 2,3-dihydroxy-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]propanenitrile

2,3-dihydroxy-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]propanenitrile (PubChem CID 171871161) has the molecular formula C10H9F3N2O3 and a molecular weight of 262.19 g/mol. Its IUPAC name is 2,3-dihydroxy-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]propanenitrile.

Molecular Properties

Compound Name2,3-dihydroxy-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]propanenitrile
PubChem CID171871161
Molecular FormulaC10H9F3N2O3
Molecular Weight262.19 g/mol
Exact Mass262.06
IUPAC Name2,3-dihydroxy-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]propanenitrile
SMILESCOc1ncc(C(F)(F)F)cc1C(O)C(O)C#N
InChIInChI=1S/C10H9F3N2O3/c1-18-9-6(8(17)7(16)3-14)2-5(4-15-9)10(11,12)13/h2,4,7-8,16-17H,1H3
InChIKeyQIGKKMWDRMNFBS-UHFFFAOYSA-N
XLogP1.03
TPSA86.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.19
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroxy-3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propanenitrile
CID 171871156
3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroxypropanenitrile
CID 171870889
3-(2,6-dimethoxy-3-pyridinyl)-2,3-dihydroxypropanenitrile
CID 171870701
3-chloro-2-methoxy-5-(trifluoromethyl)pyridine;molecular hydrogen
CID 161307255
1-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethanone
CID 53423580
methyl 3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxypropanoate
CID 171864714
3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-ol
CID 169454116
2-(2-cyano-1,2-dihydroxyethyl)-5-(trifluoromethyl)benzoic acid
CID 171871175
3-(2-fluoro-4-methoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870108
3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enal
CID 169459857
3-chloro-2-ethoxy-5-(trifluoromethyl)pyridine
CID 71058681
2-bromo-N-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide
CID 535995

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]propanenitrile?
The IUPAC name of 2,3-dihydroxy-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]propanenitrile (CID 171871161) is 2,3-dihydroxy-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]propanenitrile.
What is the SMILES notation for 2,3-dihydroxy-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]propanenitrile?
The canonical SMILES for 2,3-dihydroxy-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]propanenitrile is COc1ncc(C(F)(F)F)cc1C(O)C(O)C#N.
What is the InChIKey of 2,3-dihydroxy-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]propanenitrile?
The InChIKey is QIGKKMWDRMNFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O3/c1-18-9-6(8(17)7(16)3-14)2-5(4-15-9)10(11,12)13/h2,4,7-8,16-17H,1H3.
What are the key properties of 2,3-dihydroxy-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]propanenitrile?
2,3-dihydroxy-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]propanenitrile has a molecular weight of 262.19 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]propanenitrile is sourced from PubChem (CID 171871161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).