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

C10H7F5INO2 — CID 133100111

IUPACmethyl 2-[6-(difluoromethyl)-5-iodo-2-(trifluoromethyl)-3-pyridinyl]acetate
SMILESCOC(=O)Cc1cc(I)c(C(F)F)nc1C(F)(F)F
InChIInChI=1S/C10H7F5INO2/c1-19-6(18)3-4-2-5(16)7(9(11)12)17-8(4)10(13,14)15/h2,9H,3H2,1H3
InChIKeySKCOKYGURMCELV-UHFFFAOYSA-N
MW395.07 g/mol
LogP3.36
Rot. Bonds3

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

methyl 2-[6-(difluoromethyl)-5-iodo-2-(trifluoromethyl)-3-pyridinyl]acetate (PubChem CID 133100111) has the molecular formula C10H7F5INO2 and a molecular weight of 395.07 g/mol. Its IUPAC name is methyl 2-[6-(difluoromethyl)-5-iodo-2-(trifluoromethyl)-3-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-(difluoromethyl)-5-iodo-2-(trifluoromethyl)-3-pyridinyl]acetate
PubChem CID133100111
Molecular FormulaC10H7F5INO2
Molecular Weight395.07 g/mol
Exact Mass394.94
IUPAC Namemethyl 2-[6-(difluoromethyl)-5-iodo-2-(trifluoromethyl)-3-pyridinyl]acetate
SMILESCOC(=O)Cc1cc(I)c(C(F)F)nc1C(F)(F)F
InChIInChI=1S/C10H7F5INO2/c1-19-6(18)3-4-2-5(16)7(9(11)12)17-8(4)10(13,14)15/h2,9H,3H2,1H3
InChIKeySKCOKYGURMCELV-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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[6-(difluoromethyl)-3-iodo-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 133100114
methyl 2-[5-(difluoromethyl)-6-methyl-2-(trifluoromethyl)-3-pyridinyl]acetate
CID 171029223
methyl 2-[5-(difluoromethyl)-2-iodo-6-(trifluoromethyl)-3-pyridinyl]acetate
CID 133100717
methyl 2-[3-amino-6-(difluoromethyl)-5-iodo-2-pyridinyl]acetate
CID 134683210
methyl 2-[3-chloro-6-(difluoromethyl)-5-iodo-2-pyridinyl]acetate
CID 134673837
2-[6-(difluoromethyl)-5-methoxy-2-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 118820536
methyl 2-[2-(difluoromethyl)-6-iodo-5-methoxy-3-pyridinyl]acetate
CID 133102034
methyl 2-[6-(difluoromethyl)-2-fluoro-5-(trifluoromethyl)-3-pyridinyl]acetate
CID 133104001
methyl 2-[5-(difluoromethyl)-2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetate
CID 171029252
methyl 2-[3-(difluoromethyl)-5-iodo-2-(trifluoromethyl)-4-pyridinyl]acetate
CID 133100816
methyl 2-[2-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
CID 134668549
methyl 2-[3-(bromomethyl)-2-(difluoromethyl)-6-iodo-4-pyridinyl]acetate
CID 133100621

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(difluoromethyl)-5-iodo-2-(trifluoromethyl)-3-pyridinyl]acetate?
The IUPAC name of methyl 2-[6-(difluoromethyl)-5-iodo-2-(trifluoromethyl)-3-pyridinyl]acetate (CID 133100111) is methyl 2-[6-(difluoromethyl)-5-iodo-2-(trifluoromethyl)-3-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[6-(difluoromethyl)-5-iodo-2-(trifluoromethyl)-3-pyridinyl]acetate?
The canonical SMILES for methyl 2-[6-(difluoromethyl)-5-iodo-2-(trifluoromethyl)-3-pyridinyl]acetate is COC(=O)Cc1cc(I)c(C(F)F)nc1C(F)(F)F.
What is the InChIKey of methyl 2-[6-(difluoromethyl)-5-iodo-2-(trifluoromethyl)-3-pyridinyl]acetate?
The InChIKey is SKCOKYGURMCELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F5INO2/c1-19-6(18)3-4-2-5(16)7(9(11)12)17-8(4)10(13,14)15/h2,9H,3H2,1H3.
What are the key properties of methyl 2-[6-(difluoromethyl)-5-iodo-2-(trifluoromethyl)-3-pyridinyl]acetate?
methyl 2-[6-(difluoromethyl)-5-iodo-2-(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-[6-(difluoromethyl)-5-iodo-2-(trifluoromethyl)-3-pyridinyl]acetate is sourced from PubChem (CID 133100111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).