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

C9H8ClF3N2O3 — CID 132579425

IUPACmethyl N-[6-chloro-4-methyl-2-(trifluoromethoxy)-3-pyridinyl]carbamate
SMILESCOC(=O)Nc1c(C)cc(Cl)nc1OC(F)(F)F
InChIInChI=1S/C9H8ClF3N2O3/c1-4-3-5(10)14-7(18-9(11,12)13)6(4)15-8(16)17-2/h3H,1-2H3,(H,15,16)
InChIKeyQAKLDYPILBUXTF-UHFFFAOYSA-N
MW284.62 g/mol
LogP3.12
Rot. Bonds2

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

methyl N-[6-chloro-4-methyl-2-(trifluoromethoxy)-3-pyridinyl]carbamate (PubChem CID 132579425) has the molecular formula C9H8ClF3N2O3 and a molecular weight of 284.62 g/mol. Its IUPAC name is methyl N-[6-chloro-4-methyl-2-(trifluoromethoxy)-3-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-chloro-4-methyl-2-(trifluoromethoxy)-3-pyridinyl]carbamate
PubChem CID132579425
Molecular FormulaC9H8ClF3N2O3
Molecular Weight284.62 g/mol
Exact Mass284.02
IUPAC Namemethyl N-[6-chloro-4-methyl-2-(trifluoromethoxy)-3-pyridinyl]carbamate
SMILESCOC(=O)Nc1c(C)cc(Cl)nc1OC(F)(F)F
InChIInChI=1S/C9H8ClF3N2O3/c1-4-3-5(10)14-7(18-9(11,12)13)6(4)15-8(16)17-2/h3H,1-2H3,(H,15,16)
InChIKeyQAKLDYPILBUXTF-UHFFFAOYSA-N
XLogP3.12
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.62
LogP ≤ 53.12
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-[6-chloro-4-methyl-2-(trifluoromethoxy)-3-pyridinyl]carbamate?
The IUPAC name of methyl N-[6-chloro-4-methyl-2-(trifluoromethoxy)-3-pyridinyl]carbamate (CID 132579425) is methyl N-[6-chloro-4-methyl-2-(trifluoromethoxy)-3-pyridinyl]carbamate.
What is the SMILES notation for methyl N-[6-chloro-4-methyl-2-(trifluoromethoxy)-3-pyridinyl]carbamate?
The canonical SMILES for methyl N-[6-chloro-4-methyl-2-(trifluoromethoxy)-3-pyridinyl]carbamate is COC(=O)Nc1c(C)cc(Cl)nc1OC(F)(F)F.
What is the InChIKey of methyl N-[6-chloro-4-methyl-2-(trifluoromethoxy)-3-pyridinyl]carbamate?
The InChIKey is QAKLDYPILBUXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3N2O3/c1-4-3-5(10)14-7(18-9(11,12)13)6(4)15-8(16)17-2/h3H,1-2H3,(H,15,16).
What are the key properties of methyl N-[6-chloro-4-methyl-2-(trifluoromethoxy)-3-pyridinyl]carbamate?
methyl N-[6-chloro-4-methyl-2-(trifluoromethoxy)-3-pyridinyl]carbamate has a molecular weight of 284.62 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-chloro-4-methyl-2-(trifluoromethoxy)-3-pyridinyl]carbamate is sourced from PubChem (CID 132579425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).