2-[4-cyano-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid

C9H5F2IN2O2 — CID 118799469

IUPAC2-[4-cyano-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid
SMILESN#Cc1c(CC(=O)O)cnc(I)c1C(F)F
InChIInChI=1S/C9H5F2IN2O2/c10-8(11)7-5(2-13)4(1-6(15)16)3-14-9(7)12/h3,8H,1H2,(H,15,16)
InChIKeyUOPSOUXCRMVQSH-UHFFFAOYSA-N
MW338.05 g/mol
LogP2.12
Rot. Bonds3

About 2-[4-cyano-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid

2-[4-cyano-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid (PubChem CID 118799469) has the molecular formula C9H5F2IN2O2 and a molecular weight of 338.05 g/mol. Its IUPAC name is 2-[4-cyano-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[4-cyano-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid
PubChem CID118799469
Molecular FormulaC9H5F2IN2O2
Molecular Weight338.05 g/mol
Exact Mass337.94
IUPAC Name2-[4-cyano-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid
SMILESN#Cc1c(CC(=O)O)cnc(I)c1C(F)F
InChIInChI=1S/C9H5F2IN2O2/c10-8(11)7-5(2-13)4(1-6(15)16)3-14-9(7)12/h3,8H,1H2,(H,15,16)
InChIKeyUOPSOUXCRMVQSH-UHFFFAOYSA-N
XLogP2.12
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.05
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-bromo-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid
CID 130068481
5-amino-3-(difluoromethyl)-2-iodopyridine-4-carbonitrile
CID 130103258
2-[5-(aminomethyl)-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid
CID 133101298
2-[5-chloro-3-cyano-4-(difluoromethyl)-2-pyridinyl]acetic acid
CID 130071413
2-[4-amino-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetic acid
CID 118840121
4-(difluoromethyl)-2,5-diiodopyridine-3-carbonitrile
CID 130100457
2-[4-(difluoromethyl)-6-fluoro-5-iodo-3-pyridinyl]acetic acid
CID 130080364
2-[2-cyano-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid
CID 119010158
2-[6-cyano-5-(difluoromethyl)-4-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 133106191
2-[4-(chloromethyl)-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetic acid
CID 118807262
2-[4-(bromomethyl)-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetic acid
CID 133106774
4-(difluoromethyl)-5-fluoro-2-iodopyridine-3-carbonitrile
CID 130075921

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid?
The IUPAC name of 2-[4-cyano-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid (CID 118799469) is 2-[4-cyano-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[4-cyano-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[4-cyano-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid is N#Cc1c(CC(=O)O)cnc(I)c1C(F)F.
What is the InChIKey of 2-[4-cyano-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid?
The InChIKey is UOPSOUXCRMVQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F2IN2O2/c10-8(11)7-5(2-13)4(1-6(15)16)3-14-9(7)12/h3,8H,1H2,(H,15,16).
What are the key properties of 2-[4-cyano-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid?
2-[4-cyano-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid has a molecular weight of 338.05 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid is sourced from PubChem (CID 118799469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).