methyl 2-[2-(difluoromethyl)-4-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate

C10H7F5INO3 — CID 134664978

IUPACmethyl 2-[2-(difluoromethyl)-4-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCOC(=O)Cc1c(C(F)F)ncc(OC(F)(F)F)c1I
InChIInChI=1S/C10H7F5INO3/c1-19-6(18)2-4-7(16)5(20-10(13,14)15)3-17-8(4)9(11)12/h3,9H,2H2,1H3
InChIKeyMZEMRCVXTRDPDQ-UHFFFAOYSA-N
MW411.06 g/mol
LogP3.24
Rot. Bonds4

About methyl 2-[2-(difluoromethyl)-4-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate

methyl 2-[2-(difluoromethyl)-4-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate (PubChem CID 134664978) has the molecular formula C10H7F5INO3 and a molecular weight of 411.06 g/mol. Its IUPAC name is methyl 2-[2-(difluoromethyl)-4-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(difluoromethyl)-4-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate
PubChem CID134664978
Molecular FormulaC10H7F5INO3
Molecular Weight411.06 g/mol
Exact Mass410.94
IUPAC Namemethyl 2-[2-(difluoromethyl)-4-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCOC(=O)Cc1c(C(F)F)ncc(OC(F)(F)F)c1I
InChIInChI=1S/C10H7F5INO3/c1-19-6(18)2-4-7(16)5(20-10(13,14)15)3-17-8(4)9(11)12/h3,9H,2H2,1H3
InChIKeyMZEMRCVXTRDPDQ-UHFFFAOYSA-N
XLogP3.24
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.06
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-(fluoromethyl)-4-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134681457
ethyl 2-[4-iodo-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134661506
[2-(difluoromethyl)-3-iodo-5-(trifluoromethoxy)-4-pyridinyl]methanol
CID 118837393
methyl 2-[5-(chloromethyl)-6-(difluoromethyl)-4-iodo-3-pyridinyl]acetate
CID 133099542
methyl 2-[2-iodo-5-methoxy-3-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134661473
methyl 2-[4-(aminomethyl)-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134668868
methyl 2-[3-(aminomethyl)-2-methoxy-5-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134665613
methyl 2-[5-(difluoromethyl)-2,3-diiodo-4-pyridinyl]acetate
CID 134668582
methyl 2-[4-(difluoromethyl)-2-iodo-5-methoxy-3-pyridinyl]acetate
CID 133101449
methyl 2-[4-(difluoromethyl)-5-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134658983
methyl 2-[4-(aminomethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134682211
methyl 2-[5-(aminomethyl)-2-iodo-3-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134659206

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(difluoromethyl)-4-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate?
The IUPAC name of methyl 2-[2-(difluoromethyl)-4-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate (CID 134664978) is methyl 2-[2-(difluoromethyl)-4-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[2-(difluoromethyl)-4-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate?
The canonical SMILES for methyl 2-[2-(difluoromethyl)-4-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate is COC(=O)Cc1c(C(F)F)ncc(OC(F)(F)F)c1I.
What is the InChIKey of methyl 2-[2-(difluoromethyl)-4-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate?
The InChIKey is MZEMRCVXTRDPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F5INO3/c1-19-6(18)2-4-7(16)5(20-10(13,14)15)3-17-8(4)9(11)12/h3,9H,2H2,1H3.
What are the key properties of methyl 2-[2-(difluoromethyl)-4-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate?
methyl 2-[2-(difluoromethyl)-4-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate has a molecular weight of 411.06 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(difluoromethyl)-4-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate is sourced from PubChem (CID 134664978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).