phenyl N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]carbamate

C14H11ClF3N3O2 — CID 2768335

IUPACphenyl N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]carbamate
SMILESCN(NC(=O)Oc1ccccc1)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H11ClF3N3O2/c1-21(20-13(22)23-10-5-3-2-4-6-10)12-11(15)7-9(8-19-12)14(16,17)18/h2-8H,1H3,(H,20,22)
InChIKeyJDZQUMGJNADXHS-UHFFFAOYSA-N
MW345.71 g/mol
LogP3.89
Rot. Bonds3

About phenyl N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]carbamate

phenyl N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]carbamate (PubChem CID 2768335) has the molecular formula C14H11ClF3N3O2 and a molecular weight of 345.71 g/mol. Its IUPAC name is phenyl N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]carbamate.

Molecular Properties

Compound Namephenyl N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]carbamate
PubChem CID2768335
Molecular FormulaC14H11ClF3N3O2
Molecular Weight345.71 g/mol
Exact Mass345.05
IUPAC Namephenyl N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]carbamate
SMILESCN(NC(=O)Oc1ccccc1)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H11ClF3N3O2/c1-21(20-13(22)23-10-5-3-2-4-6-10)12-11(15)7-9(8-19-12)14(16,17)18/h2-8H,1H3,(H,20,22)
InChIKeyJDZQUMGJNADXHS-UHFFFAOYSA-N
XLogP3.89
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.71
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]carbamate?
The IUPAC name of phenyl N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]carbamate (CID 2768335) is phenyl N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]carbamate.
What is the SMILES notation for phenyl N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]carbamate?
The canonical SMILES for phenyl N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]carbamate is CN(NC(=O)Oc1ccccc1)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of phenyl N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]carbamate?
The InChIKey is JDZQUMGJNADXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N3O2/c1-21(20-13(22)23-10-5-3-2-4-6-10)12-11(15)7-9(8-19-12)14(16,17)18/h2-8H,1H3,(H,20,22).
What are the key properties of phenyl N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]carbamate?
phenyl N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]carbamate has a molecular weight of 345.71 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]carbamate is sourced from PubChem (CID 2768335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).