methyl N-[2,6-dichloro-4-(trifluoromethoxy)-3-pyridinyl]carbamate

C8H5Cl2F3N2O3 — CID 132579428

IUPACmethyl N-[2,6-dichloro-4-(trifluoromethoxy)-3-pyridinyl]carbamate
SMILESCOC(=O)Nc1c(OC(F)(F)F)cc(Cl)nc1Cl
InChIInChI=1S/C8H5Cl2F3N2O3/c1-17-7(16)15-5-3(18-8(11,12)13)2-4(9)14-6(5)10/h2H,1H3,(H,15,16)
InChIKeySUEIVKPWZQAPAN-UHFFFAOYSA-N
MW305.04 g/mol
LogP3.47
Rot. Bonds2

About methyl N-[2,6-dichloro-4-(trifluoromethoxy)-3-pyridinyl]carbamate

methyl N-[2,6-dichloro-4-(trifluoromethoxy)-3-pyridinyl]carbamate (PubChem CID 132579428) has the molecular formula C8H5Cl2F3N2O3 and a molecular weight of 305.04 g/mol. Its IUPAC name is methyl N-[2,6-dichloro-4-(trifluoromethoxy)-3-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2,6-dichloro-4-(trifluoromethoxy)-3-pyridinyl]carbamate
PubChem CID132579428
Molecular FormulaC8H5Cl2F3N2O3
Molecular Weight305.04 g/mol
Exact Mass303.96
IUPAC Namemethyl N-[2,6-dichloro-4-(trifluoromethoxy)-3-pyridinyl]carbamate
SMILESCOC(=O)Nc1c(OC(F)(F)F)cc(Cl)nc1Cl
InChIInChI=1S/C8H5Cl2F3N2O3/c1-17-7(16)15-5-3(18-8(11,12)13)2-4(9)14-6(5)10/h2H,1H3,(H,15,16)
InChIKeySUEIVKPWZQAPAN-UHFFFAOYSA-N
XLogP3.47
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.04
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2,6-dichloro-4-(trifluoromethoxy)-3-pyridinyl]carbamate?
The IUPAC name of methyl N-[2,6-dichloro-4-(trifluoromethoxy)-3-pyridinyl]carbamate (CID 132579428) is methyl N-[2,6-dichloro-4-(trifluoromethoxy)-3-pyridinyl]carbamate.
What is the SMILES notation for methyl N-[2,6-dichloro-4-(trifluoromethoxy)-3-pyridinyl]carbamate?
The canonical SMILES for methyl N-[2,6-dichloro-4-(trifluoromethoxy)-3-pyridinyl]carbamate is COC(=O)Nc1c(OC(F)(F)F)cc(Cl)nc1Cl.
What is the InChIKey of methyl N-[2,6-dichloro-4-(trifluoromethoxy)-3-pyridinyl]carbamate?
The InChIKey is SUEIVKPWZQAPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2F3N2O3/c1-17-7(16)15-5-3(18-8(11,12)13)2-4(9)14-6(5)10/h2H,1H3,(H,15,16).
What are the key properties of methyl N-[2,6-dichloro-4-(trifluoromethoxy)-3-pyridinyl]carbamate?
methyl N-[2,6-dichloro-4-(trifluoromethoxy)-3-pyridinyl]carbamate has a molecular weight of 305.04 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2,6-dichloro-4-(trifluoromethoxy)-3-pyridinyl]carbamate is sourced from PubChem (CID 132579428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).