methyl N-[2-chloro-4-iodo-6-(trifluoromethyl)-3-pyridinyl]carbamate

C8H5ClF3IN2O2 — CID 86614144

IUPACmethyl N-[2-chloro-4-iodo-6-(trifluoromethyl)-3-pyridinyl]carbamate
SMILESCOC(=O)Nc1c(I)cc(C(F)(F)F)nc1Cl
InChIInChI=1S/C8H5ClF3IN2O2/c1-17-7(16)15-5-3(13)2-4(8(10,11)12)14-6(5)9/h2H,1H3,(H,15,16)
InChIKeyFQDWDQDGNZIXBE-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.54
Rot. Bonds1

About methyl N-[2-chloro-4-iodo-6-(trifluoromethyl)-3-pyridinyl]carbamate

methyl N-[2-chloro-4-iodo-6-(trifluoromethyl)-3-pyridinyl]carbamate (PubChem CID 86614144) has the molecular formula C8H5ClF3IN2O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is methyl N-[2-chloro-4-iodo-6-(trifluoromethyl)-3-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-chloro-4-iodo-6-(trifluoromethyl)-3-pyridinyl]carbamate
PubChem CID86614144
Molecular FormulaC8H5ClF3IN2O2
Molecular Weight380.49 g/mol
Exact Mass379.90
IUPAC Namemethyl N-[2-chloro-4-iodo-6-(trifluoromethyl)-3-pyridinyl]carbamate
SMILESCOC(=O)Nc1c(I)cc(C(F)(F)F)nc1Cl
InChIInChI=1S/C8H5ClF3IN2O2/c1-17-7(16)15-5-3(13)2-4(8(10,11)12)14-6(5)9/h2H,1H3,(H,15,16)
InChIKeyFQDWDQDGNZIXBE-UHFFFAOYSA-N
XLogP3.54
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.54
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-chloro-4-iodo-6-(trifluoromethyl)-3-pyridinyl]carbamate?
The IUPAC name of methyl N-[2-chloro-4-iodo-6-(trifluoromethyl)-3-pyridinyl]carbamate (CID 86614144) is methyl N-[2-chloro-4-iodo-6-(trifluoromethyl)-3-pyridinyl]carbamate.
What is the SMILES notation for methyl N-[2-chloro-4-iodo-6-(trifluoromethyl)-3-pyridinyl]carbamate?
The canonical SMILES for methyl N-[2-chloro-4-iodo-6-(trifluoromethyl)-3-pyridinyl]carbamate is COC(=O)Nc1c(I)cc(C(F)(F)F)nc1Cl.
What is the InChIKey of methyl N-[2-chloro-4-iodo-6-(trifluoromethyl)-3-pyridinyl]carbamate?
The InChIKey is FQDWDQDGNZIXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF3IN2O2/c1-17-7(16)15-5-3(13)2-4(8(10,11)12)14-6(5)9/h2H,1H3,(H,15,16).
What are the key properties of methyl N-[2-chloro-4-iodo-6-(trifluoromethyl)-3-pyridinyl]carbamate?
methyl N-[2-chloro-4-iodo-6-(trifluoromethyl)-3-pyridinyl]carbamate has a molecular weight of 380.49 g/mol, XLogP of 3.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-chloro-4-iodo-6-(trifluoromethyl)-3-pyridinyl]carbamate is sourced from PubChem (CID 86614144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).