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

C9H5F5INO2 — CID 133100106

IUPAC2-[3-(difluoromethyl)-6-iodo-4-(trifluoromethyl)-2-pyridinyl]acetic acid
SMILESO=C(O)Cc1nc(I)cc(C(F)(F)F)c1C(F)F
InChIInChI=1S/C9H5F5INO2/c10-8(11)7-3(9(12,13)14)1-5(15)16-4(7)2-6(17)18/h1,8H,2H2,(H,17,18)
InChIKeyPIPSVSRXAQCTEG-UHFFFAOYSA-N
MW381.04 g/mol
LogP3.27
Rot. Bonds3

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

2-[3-(difluoromethyl)-6-iodo-4-(trifluoromethyl)-2-pyridinyl]acetic acid (PubChem CID 133100106) has the molecular formula C9H5F5INO2 and a molecular weight of 381.04 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-6-iodo-4-(trifluoromethyl)-2-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-6-iodo-4-(trifluoromethyl)-2-pyridinyl]acetic acid
PubChem CID133100106
Molecular FormulaC9H5F5INO2
Molecular Weight381.04 g/mol
Exact Mass380.93
IUPAC Name2-[3-(difluoromethyl)-6-iodo-4-(trifluoromethyl)-2-pyridinyl]acetic acid
SMILESO=C(O)Cc1nc(I)cc(C(F)(F)F)c1C(F)F
InChIInChI=1S/C9H5F5INO2/c10-8(11)7-3(9(12,13)14)1-5(15)16-4(7)2-6(17)18/h1,8H,2H2,(H,17,18)
InChIKeyPIPSVSRXAQCTEG-UHFFFAOYSA-N
XLogP3.27
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.04
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[3-(difluoromethyl)-6-iodo-4-(trifluoromethyl)-2-pyridinyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[6-bromo-3-(difluoromethyl)-4-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 134685323
2-[6-(difluoromethyl)-5-fluoro-3-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 118848517
2-[3-(difluoromethyl)-6-fluoro-5-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 133103727
2-[4-chloro-3-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 118816812
2-[4-cyano-3-(difluoromethyl)-6-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 118850473
methyl 2-[3-(difluoromethyl)-6-fluoro-4-(trifluoromethyl)-2-pyridinyl]acetate
CID 133104038
2-[5-(difluoromethyl)-3-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 134683635
2-[6-(difluoromethyl)-3-methoxy-5-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 118826511
2-[6-cyano-3-(difluoromethyl)-4-iodo-2-pyridinyl]acetic acid
CID 130077696
2-[6-iodo-4-(trifluoromethoxy)-3-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 134679267
2-[4,6-dibromo-3-(difluoromethyl)-2-pyridinyl]acetic acid
CID 118818465
2-[6-amino-2-(difluoromethyl)-4-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 134671561

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-6-iodo-4-(trifluoromethyl)-2-pyridinyl]acetic acid?
The IUPAC name of 2-[3-(difluoromethyl)-6-iodo-4-(trifluoromethyl)-2-pyridinyl]acetic acid (CID 133100106) is 2-[3-(difluoromethyl)-6-iodo-4-(trifluoromethyl)-2-pyridinyl]acetic acid.
What is the SMILES notation for 2-[3-(difluoromethyl)-6-iodo-4-(trifluoromethyl)-2-pyridinyl]acetic acid?
The canonical SMILES for 2-[3-(difluoromethyl)-6-iodo-4-(trifluoromethyl)-2-pyridinyl]acetic acid is O=C(O)Cc1nc(I)cc(C(F)(F)F)c1C(F)F.
What is the InChIKey of 2-[3-(difluoromethyl)-6-iodo-4-(trifluoromethyl)-2-pyridinyl]acetic acid?
The InChIKey is PIPSVSRXAQCTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F5INO2/c10-8(11)7-3(9(12,13)14)1-5(15)16-4(7)2-6(17)18/h1,8H,2H2,(H,17,18).
What are the key properties of 2-[3-(difluoromethyl)-6-iodo-4-(trifluoromethyl)-2-pyridinyl]acetic acid?
2-[3-(difluoromethyl)-6-iodo-4-(trifluoromethyl)-2-pyridinyl]acetic acid has a molecular weight of 381.04 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-6-iodo-4-(trifluoromethyl)-2-pyridinyl]acetic acid is sourced from PubChem (CID 133100106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).