2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-cyanoacetic acid

C9H4ClF3N2O2 — CID 146289561

IUPAC2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-cyanoacetic acid
SMILESN#CC(C(=O)O)c1cc(C(F)(F)F)cc(Cl)n1
InChIInChI=1S/C9H4ClF3N2O2/c10-7-2-4(9(11,12)13)1-6(15-7)5(3-14)8(16)17/h1-2,5H,(H,16,17)
InChIKeyXZSUAXVYAQWOQH-UHFFFAOYSA-N
MW264.59 g/mol
LogP2.45
Rot. Bonds2

About 2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-cyanoacetic acid

2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-cyanoacetic acid (PubChem CID 146289561) has the molecular formula C9H4ClF3N2O2 and a molecular weight of 264.59 g/mol. Its IUPAC name is 2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-cyanoacetic acid.

Molecular Properties

Compound Name2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-cyanoacetic acid
PubChem CID146289561
Molecular FormulaC9H4ClF3N2O2
Molecular Weight264.59 g/mol
Exact Mass263.99
IUPAC Name2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-cyanoacetic acid
SMILESN#CC(C(=O)O)c1cc(C(F)(F)F)cc(Cl)n1
InChIInChI=1S/C9H4ClF3N2O2/c10-7-2-4(9(11,12)13)1-6(15-7)5(3-14)8(16)17/h1-2,5H,(H,16,17)
InChIKeyXZSUAXVYAQWOQH-UHFFFAOYSA-N
XLogP2.45
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.59
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-(difluoromethyl)-4-(trifluoromethyl)pyridine
CID 119003399
2-chloro-6-(dibromomethyl)-4-(trifluoromethyl)pyridine
CID 87869815
4-amino-2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]butanal
CID 163628050
2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]acetic acid
CID 71628764
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoacetate
CID 152766144
(2R)-2-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]phenoxy]propanoic acid
CID 97136587
methyl (2S)-2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]propanoate
CID 97136425
3-chloro-6-[2-chloro-6-cyano-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;ethane
CID 142574449
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(cyanomethylsulfanyl)-3-oxobutanenitrile
CID 51086328
3-[cyano(cyclopropyl)methyl]-5-(trifluoromethyl)benzoic acid
CID 155166591
5-bromo-3-chloro-7-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid
CID 86632412
2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-1-piperidin-1-ylethanone
CID 102716148

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-cyanoacetic acid?
The IUPAC name of 2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-cyanoacetic acid (CID 146289561) is 2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-cyanoacetic acid.
What is the SMILES notation for 2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-cyanoacetic acid?
The canonical SMILES for 2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-cyanoacetic acid is N#CC(C(=O)O)c1cc(C(F)(F)F)cc(Cl)n1.
What is the InChIKey of 2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-cyanoacetic acid?
The InChIKey is XZSUAXVYAQWOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF3N2O2/c10-7-2-4(9(11,12)13)1-6(15-7)5(3-14)8(16)17/h1-2,5H,(H,16,17).
What are the key properties of 2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-cyanoacetic acid?
2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-cyanoacetic acid has a molecular weight of 264.59 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-cyanoacetic acid is sourced from PubChem (CID 146289561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).