methyl 2-[5-(difluoromethyl)-2-iodo-6-(trifluoromethyl)-3-pyridinyl]acetate

C10H7F5INO2 — CID 133100717

IUPACmethyl 2-[5-(difluoromethyl)-2-iodo-6-(trifluoromethyl)-3-pyridinyl]acetate
SMILESCOC(=O)Cc1cc(C(F)F)c(C(F)(F)F)nc1I
InChIInChI=1S/C10H7F5INO2/c1-19-6(18)3-4-2-5(8(11)12)7(10(13,14)15)17-9(4)16/h2,8H,3H2,1H3
InChIKeyYPQSUJNOEGRYQW-UHFFFAOYSA-N
MW395.07 g/mol
LogP3.36
Rot. Bonds3

About methyl 2-[5-(difluoromethyl)-2-iodo-6-(trifluoromethyl)-3-pyridinyl]acetate

methyl 2-[5-(difluoromethyl)-2-iodo-6-(trifluoromethyl)-3-pyridinyl]acetate (PubChem CID 133100717) has the molecular formula C10H7F5INO2 and a molecular weight of 395.07 g/mol. Its IUPAC name is methyl 2-[5-(difluoromethyl)-2-iodo-6-(trifluoromethyl)-3-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(difluoromethyl)-2-iodo-6-(trifluoromethyl)-3-pyridinyl]acetate
PubChem CID133100717
Molecular FormulaC10H7F5INO2
Molecular Weight395.07 g/mol
Exact Mass394.94
IUPAC Namemethyl 2-[5-(difluoromethyl)-2-iodo-6-(trifluoromethyl)-3-pyridinyl]acetate
SMILESCOC(=O)Cc1cc(C(F)F)c(C(F)(F)F)nc1I
InChIInChI=1S/C10H7F5INO2/c1-19-6(18)3-4-2-5(8(11)12)7(10(13,14)15)17-9(4)16/h2,8H,3H2,1H3
InChIKeyYPQSUJNOEGRYQW-UHFFFAOYSA-N
XLogP3.36
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.07
LogP ≤ 53.36
H-Bond Donors ≤ 50
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

methyl 2-[5-(difluoromethyl)-2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetate
CID 171029252
methyl 2-[5-(difluoromethyl)-2-iodo-6-methyl-3-pyridinyl]acetate
CID 133101939
methyl 2-[5-(difluoromethyl)-6-methyl-2-(trifluoromethyl)-3-pyridinyl]acetate
CID 171029223
methyl 2-[3-(aminomethyl)-5-(difluoromethyl)-6-(trifluoromethyl)-2-pyridinyl]acetate
CID 133086990
3-(bromomethyl)-5-(difluoromethyl)-2-iodo-6-(trifluoromethyl)pyridine
CID 130087022
methyl 2-[6-(difluoromethyl)-5-iodo-2-(trifluoromethyl)-3-pyridinyl]acetate
CID 133100111
methyl 2-[2-(chloromethyl)-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
CID 133100336
methyl 2-[6-(difluoromethyl)-2-iodo-5-methoxy-3-pyridinyl]acetate
CID 133102111
methyl 2-[2-cyano-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
CID 134675477
ethyl 2-[5-(difluoromethyl)-3-iodo-6-(trifluoromethyl)-2-pyridinyl]acetate
CID 133100169
methyl 2-[3-(difluoromethyl)-6-methyl-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 171029249
methyl 2-[6-(difluoromethyl)-3-iodo-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 133100114

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(difluoromethyl)-2-iodo-6-(trifluoromethyl)-3-pyridinyl]acetate?
The IUPAC name of methyl 2-[5-(difluoromethyl)-2-iodo-6-(trifluoromethyl)-3-pyridinyl]acetate (CID 133100717) is methyl 2-[5-(difluoromethyl)-2-iodo-6-(trifluoromethyl)-3-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[5-(difluoromethyl)-2-iodo-6-(trifluoromethyl)-3-pyridinyl]acetate?
The canonical SMILES for methyl 2-[5-(difluoromethyl)-2-iodo-6-(trifluoromethyl)-3-pyridinyl]acetate is COC(=O)Cc1cc(C(F)F)c(C(F)(F)F)nc1I.
What is the InChIKey of methyl 2-[5-(difluoromethyl)-2-iodo-6-(trifluoromethyl)-3-pyridinyl]acetate?
The InChIKey is YPQSUJNOEGRYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F5INO2/c1-19-6(18)3-4-2-5(8(11)12)7(10(13,14)15)17-9(4)16/h2,8H,3H2,1H3.
What are the key properties of methyl 2-[5-(difluoromethyl)-2-iodo-6-(trifluoromethyl)-3-pyridinyl]acetate?
methyl 2-[5-(difluoromethyl)-2-iodo-6-(trifluoromethyl)-3-pyridinyl]acetate has a molecular weight of 395.07 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(difluoromethyl)-2-iodo-6-(trifluoromethyl)-3-pyridinyl]acetate is sourced from PubChem (CID 133100717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).