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

C9H5F5INO2 — CID 133100098

IUPAC2-[5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)-2-pyridinyl]acetic acid
SMILESO=C(O)Cc1ncc(C(F)F)c(I)c1C(F)(F)F
InChIInChI=1S/C9H5F5INO2/c10-8(11)3-2-16-4(1-5(17)18)6(7(3)15)9(12,13)14/h2,8H,1H2,(H,17,18)
InChIKeyFRBMYKFDRPUGHI-UHFFFAOYSA-N
MW381.04 g/mol
LogP3.27
Rot. Bonds3

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

2-[5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)-2-pyridinyl]acetic acid (PubChem CID 133100098) has the molecular formula C9H5F5INO2 and a molecular weight of 381.04 g/mol. Its IUPAC name is 2-[5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)-2-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)-2-pyridinyl]acetic acid
PubChem CID133100098
Molecular FormulaC9H5F5INO2
Molecular Weight381.04 g/mol
Exact Mass380.93
IUPAC Name2-[5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)-2-pyridinyl]acetic acid
SMILESO=C(O)Cc1ncc(C(F)F)c(I)c1C(F)(F)F
InChIInChI=1S/C9H5F5INO2/c10-8(11)3-2-16-4(1-5(17)18)6(7(3)15)9(12,13)14/h2,8H,1H2,(H,17,18)
InChIKeyFRBMYKFDRPUGHI-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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)-2-pyridinyl]acetonitrile
CID 133100295
2-[6-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 118821286
2-[5-(difluoromethyl)-3-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 134683635
2-[4-(difluoromethyl)-5-nitro-3-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 118835156
2-[2-(difluoromethyl)-5-iodo-4-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 118831820
2-[4-(aminomethyl)-5-(difluoromethyl)-3-hydroxy-2-pyridinyl]acetic acid
CID 118806631
2-[3-iodo-4-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 131498013
4-(aminomethyl)-5-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylic acid
CID 133084536
2-[5-bromo-4-(difluoromethyl)-3-iodo-2-pyridinyl]acetic acid
CID 130068471
2-[3-(aminomethyl)-4-bromo-5-(difluoromethyl)-2-pyridinyl]acetic acid
CID 134667546
2-[4-bromo-5-(difluoromethyl)-3-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 118849917
methyl 2-[5-(difluoromethyl)-4-methyl-3-(trifluoromethyl)-2-pyridinyl]acetate
CID 171029227

Frequently Asked Questions

What is the IUPAC name of 2-[5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)-2-pyridinyl]acetic acid?
The IUPAC name of 2-[5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)-2-pyridinyl]acetic acid (CID 133100098) is 2-[5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)-2-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)-2-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)-2-pyridinyl]acetic acid is O=C(O)Cc1ncc(C(F)F)c(I)c1C(F)(F)F.
What is the InChIKey of 2-[5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)-2-pyridinyl]acetic acid?
The InChIKey is FRBMYKFDRPUGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F5INO2/c10-8(11)3-2-16-4(1-5(17)18)6(7(3)15)9(12,13)14/h2,8H,1H2,(H,17,18).
What are the key properties of 2-[5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)-2-pyridinyl]acetic acid?
2-[5-(difluoromethyl)-4-iodo-3-(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-[5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)-2-pyridinyl]acetic acid is sourced from PubChem (CID 133100098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).