2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoacetate

C9H3ClF3N2O2- — CID 152766144

IUPAC2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoacetate
SMILESN#CC(C(=O)[O-])c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C9H4ClF3N2O2/c10-6-1-4(9(11,12)13)3-15-7(6)5(2-14)8(16)17/h1,3,5H,(H,16,17)/p-1
InChIKeyWXEWRPNJAMVSBA-UHFFFAOYSA-M
MW263.58 g/mol
LogP1.11
Rot. Bonds2

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

2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoacetate (PubChem CID 152766144) has the molecular formula C9H3ClF3N2O2- and a molecular weight of 263.58 g/mol. Its IUPAC name is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoacetate.

Molecular Properties

Compound Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoacetate
PubChem CID152766144
Molecular FormulaC9H3ClF3N2O2-
Molecular Weight263.58 g/mol
Exact Mass262.98
IUPAC Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoacetate
SMILESN#CC(C(=O)[O-])c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C9H4ClF3N2O2/c10-6-1-4(9(11,12)13)3-15-7(6)5(2-14)8(16)17/h1,3,5H,(H,16,17)/p-1
InChIKeyWXEWRPNJAMVSBA-UHFFFAOYSA-M
XLogP1.11
TPSA76.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.58
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(cyanomethylsulfanyl)-3-oxobutanenitrile
CID 51086328
3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroxypropanenitrile
CID 171870889
2-amino-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetonitrile;hydrochloride
CID 23078241
[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyanomethyl]phenyl] acetate
CID 3818928
ethyl (2R)-2-bromo-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 124583640
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2,4-dichlorophenyl)acetonitrile
CID 3758411
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-thiophen-2-ylacetonitrile
CID 4553007
N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoethyl]-2-(trifluoromethyl)benzamide
CID 176908109
3-chloro-2-pentan-3-yl-5-(trifluoromethyl)pyridine
CID 138603693
(2R)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2,6-dichlorophenyl)acetamide
CID 1473781
[4-[(R)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyanomethyl]phenyl] methanesulfonate
CID 40542936
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,2,2-trifluoroethanone
CID 137346954

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoacetate?
The IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoacetate (CID 152766144) is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoacetate.
What is the SMILES notation for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoacetate?
The canonical SMILES for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoacetate is N#CC(C(=O)[O-])c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoacetate?
The InChIKey is WXEWRPNJAMVSBA-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H4ClF3N2O2/c10-6-1-4(9(11,12)13)3-15-7(6)5(2-14)8(16)17/h1,3,5H,(H,16,17)/p-1.
What are the key properties of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoacetate?
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoacetate has a molecular weight of 263.58 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoacetate is sourced from PubChem (CID 152766144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).