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

C9H5F3N2O2 — CID 130076328

IUPAC2-[5-cyano-2-(difluoromethyl)-3-fluoro-4-pyridinyl]acetic acid
SMILESN#Cc1cnc(C(F)F)c(F)c1CC(=O)O
InChIInChI=1S/C9H5F3N2O2/c10-7-5(1-6(15)16)4(2-13)3-14-8(7)9(11)12/h3,9H,1H2,(H,15,16)
InChIKeyXTQGONREKVFJCH-UHFFFAOYSA-N
MW230.14 g/mol
LogP1.66
Rot. Bonds3

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

2-[5-cyano-2-(difluoromethyl)-3-fluoro-4-pyridinyl]acetic acid (PubChem CID 130076328) has the molecular formula C9H5F3N2O2 and a molecular weight of 230.14 g/mol. Its IUPAC name is 2-[5-cyano-2-(difluoromethyl)-3-fluoro-4-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-cyano-2-(difluoromethyl)-3-fluoro-4-pyridinyl]acetic acid
PubChem CID130076328
Molecular FormulaC9H5F3N2O2
Molecular Weight230.14 g/mol
Exact Mass230.03
IUPAC Name2-[5-cyano-2-(difluoromethyl)-3-fluoro-4-pyridinyl]acetic acid
SMILESN#Cc1cnc(C(F)F)c(F)c1CC(=O)O
InChIInChI=1S/C9H5F3N2O2/c10-7-5(1-6(15)16)4(2-13)3-14-8(7)9(11)12/h3,9H,1H2,(H,15,16)
InChIKeyXTQGONREKVFJCH-UHFFFAOYSA-N
XLogP1.66
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.14
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-amino-5-cyano-2-(difluoromethyl)-3-pyridinyl]acetic acid
CID 134673432
4-(chloromethyl)-6-(difluoromethyl)-5-fluoropyridine-3-carbonitrile
CID 130076160
2-[2-amino-5-cyano-3-(difluoromethyl)-4-pyridinyl]acetic acid
CID 119023577
2-[4-cyano-2-(difluoromethyl)-3-pyridinyl]acetic acid
CID 118816063
5-(aminomethyl)-6-(difluoromethyl)-4-fluoropyridine-3-carbonitrile
CID 130076050
2-[5-amino-4-cyano-2-(difluoromethyl)-3-pyridinyl]acetic acid
CID 134673428
2-[4-cyano-2-(difluoromethyl)-5-methoxy-3-pyridinyl]acetic acid
CID 118799601
2-(6-cyano-2-fluoro-3-methylphenyl)acetic acid
CID 131168116
2-[5-bromo-2-(difluoromethyl)-3-iodo-4-pyridinyl]acetic acid
CID 130068482
2-[2-(difluoromethyl)-4-fluoro-5-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 118854183
2-[6-(chloromethyl)-4-cyano-2-(difluoromethyl)-3-pyridinyl]acetic acid
CID 133106509
ethyl 2-[3-bromo-5-cyano-2-(difluoromethyl)-4-pyridinyl]acetate
CID 171029566

Frequently Asked Questions

What is the IUPAC name of 2-[5-cyano-2-(difluoromethyl)-3-fluoro-4-pyridinyl]acetic acid?
The IUPAC name of 2-[5-cyano-2-(difluoromethyl)-3-fluoro-4-pyridinyl]acetic acid (CID 130076328) is 2-[5-cyano-2-(difluoromethyl)-3-fluoro-4-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-cyano-2-(difluoromethyl)-3-fluoro-4-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-cyano-2-(difluoromethyl)-3-fluoro-4-pyridinyl]acetic acid is N#Cc1cnc(C(F)F)c(F)c1CC(=O)O.
What is the InChIKey of 2-[5-cyano-2-(difluoromethyl)-3-fluoro-4-pyridinyl]acetic acid?
The InChIKey is XTQGONREKVFJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N2O2/c10-7-5(1-6(15)16)4(2-13)3-14-8(7)9(11)12/h3,9H,1H2,(H,15,16).
What are the key properties of 2-[5-cyano-2-(difluoromethyl)-3-fluoro-4-pyridinyl]acetic acid?
2-[5-cyano-2-(difluoromethyl)-3-fluoro-4-pyridinyl]acetic acid has a molecular weight of 230.14 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyano-2-(difluoromethyl)-3-fluoro-4-pyridinyl]acetic acid is sourced from PubChem (CID 130076328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).