2-[5-cyano-4-(trifluoromethoxy)-3-pyridinyl]acetic acid

C9H5F3N2O3 — CID 133095484

IUPAC2-[5-cyano-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
SMILESN#Cc1cncc(CC(=O)O)c1OC(F)(F)F
InChIInChI=1S/C9H5F3N2O3/c10-9(11,12)17-8-5(1-7(15)16)3-14-4-6(8)2-13/h3-4H,1H2,(H,15,16)
InChIKeyRITCTASSARILKX-UHFFFAOYSA-N
MW246.14 g/mol
LogP1.48
Rot. Bonds3

About 2-[5-cyano-4-(trifluoromethoxy)-3-pyridinyl]acetic acid

2-[5-cyano-4-(trifluoromethoxy)-3-pyridinyl]acetic acid (PubChem CID 133095484) has the molecular formula C9H5F3N2O3 and a molecular weight of 246.14 g/mol. Its IUPAC name is 2-[5-cyano-4-(trifluoromethoxy)-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-cyano-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
PubChem CID133095484
Molecular FormulaC9H5F3N2O3
Molecular Weight246.14 g/mol
Exact Mass246.03
IUPAC Name2-[5-cyano-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
SMILESN#Cc1cncc(CC(=O)O)c1OC(F)(F)F
InChIInChI=1S/C9H5F3N2O3/c10-9(11,12)17-8-5(1-7(15)16)3-14-4-6(8)2-13/h3-4H,1H2,(H,15,16)
InChIKeyRITCTASSARILKX-UHFFFAOYSA-N
XLogP1.48
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.14
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-amino-5-cyano-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 118998425
2-[4-amino-5-cyano-3-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 118812212
5-methyl-4-(trifluoromethoxy)pyridine-3-carbonitrile
CID 130091836
2-[3-cyano-6-ethyl-2-(trifluoromethoxy)phenyl]acetic acid
CID 135743047
2-[4-bromo-3-cyano-2-(trifluoromethoxy)phenyl]acetic acid
CID 118805494
2-[4-cyano-5-methyl-2-(trifluoromethoxy)phenyl]acetic acid
CID 135743465
2-[4-cyano-2-sulfanyl-5-(trifluoromethoxy)phenyl]acetic acid
CID 118816556
6-(aminomethyl)-3-cyano-2-(trifluoromethoxy)benzoic acid
CID 134651948
2-[3-cyano-2-ethyl-5-(trifluoromethoxy)phenyl]acetic acid
CID 135743043
2-[5-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 170997237
5-amino-6-(hydroxymethyl)-4-(trifluoromethoxy)pyridine-3-carbonitrile
CID 131600848
5-(aminomethyl)-6-bromo-4-(trifluoromethoxy)pyridine-3-carbonitrile
CID 131463632

Frequently Asked Questions

What is the IUPAC name of 2-[5-cyano-4-(trifluoromethoxy)-3-pyridinyl]acetic acid?
The IUPAC name of 2-[5-cyano-4-(trifluoromethoxy)-3-pyridinyl]acetic acid (CID 133095484) is 2-[5-cyano-4-(trifluoromethoxy)-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-cyano-4-(trifluoromethoxy)-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-cyano-4-(trifluoromethoxy)-3-pyridinyl]acetic acid is N#Cc1cncc(CC(=O)O)c1OC(F)(F)F.
What is the InChIKey of 2-[5-cyano-4-(trifluoromethoxy)-3-pyridinyl]acetic acid?
The InChIKey is RITCTASSARILKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N2O3/c10-9(11,12)17-8-5(1-7(15)16)3-14-4-6(8)2-13/h3-4H,1H2,(H,15,16).
What are the key properties of 2-[5-cyano-4-(trifluoromethoxy)-3-pyridinyl]acetic acid?
2-[5-cyano-4-(trifluoromethoxy)-3-pyridinyl]acetic acid has a molecular weight of 246.14 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyano-4-(trifluoromethoxy)-3-pyridinyl]acetic acid is sourced from PubChem (CID 133095484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).