2-chloro-N'-(4-cyclobutyloxy-3,5-difluorophenyl)ethanimidamide

C12H13ClF2N2O — CID 169367351

IUPAC2-chloro-N'-(4-cyclobutyloxy-3,5-difluorophenyl)ethanimidamide
SMILESN/C(CCl)=N/c1cc(F)c(OC2CCC2)c(F)c1
InChIInChI=1S/C12H13ClF2N2O/c13-6-11(16)17-7-4-9(14)12(10(15)5-7)18-8-2-1-3-8/h4-5,8H,1-3,6H2,(H2,16,17)
InChIKeyJRBQLUQNMMRTGN-UHFFFAOYSA-N
MW274.70 g/mol
LogP3.12
Rot. Bonds4

About 2-chloro-N'-(4-cyclobutyloxy-3,5-difluorophenyl)ethanimidamide

2-chloro-N'-(4-cyclobutyloxy-3,5-difluorophenyl)ethanimidamide (PubChem CID 169367351) has the molecular formula C12H13ClF2N2O and a molecular weight of 274.70 g/mol. Its IUPAC name is 2-chloro-N'-(4-cyclobutyloxy-3,5-difluorophenyl)ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-(4-cyclobutyloxy-3,5-difluorophenyl)ethanimidamide
PubChem CID169367351
Molecular FormulaC12H13ClF2N2O
Molecular Weight274.70 g/mol
Exact Mass274.07
IUPAC Name2-chloro-N'-(4-cyclobutyloxy-3,5-difluorophenyl)ethanimidamide
SMILESN/C(CCl)=N/c1cc(F)c(OC2CCC2)c(F)c1
InChIInChI=1S/C12H13ClF2N2O/c13-6-11(16)17-7-4-9(14)12(10(15)5-7)18-8-2-1-3-8/h4-5,8H,1-3,6H2,(H2,16,17)
InChIKeyJRBQLUQNMMRTGN-UHFFFAOYSA-N
XLogP3.12
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.70
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-(4-cyclobutyloxy-3,5-difluorophenyl)ethanimidamide?
The IUPAC name of 2-chloro-N'-(4-cyclobutyloxy-3,5-difluorophenyl)ethanimidamide (CID 169367351) is 2-chloro-N'-(4-cyclobutyloxy-3,5-difluorophenyl)ethanimidamide.
What is the SMILES notation for 2-chloro-N'-(4-cyclobutyloxy-3,5-difluorophenyl)ethanimidamide?
The canonical SMILES for 2-chloro-N'-(4-cyclobutyloxy-3,5-difluorophenyl)ethanimidamide is N/C(CCl)=N/c1cc(F)c(OC2CCC2)c(F)c1.
What is the InChIKey of 2-chloro-N'-(4-cyclobutyloxy-3,5-difluorophenyl)ethanimidamide?
The InChIKey is JRBQLUQNMMRTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF2N2O/c13-6-11(16)17-7-4-9(14)12(10(15)5-7)18-8-2-1-3-8/h4-5,8H,1-3,6H2,(H2,16,17).
What are the key properties of 2-chloro-N'-(4-cyclobutyloxy-3,5-difluorophenyl)ethanimidamide?
2-chloro-N'-(4-cyclobutyloxy-3,5-difluorophenyl)ethanimidamide has a molecular weight of 274.70 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-(4-cyclobutyloxy-3,5-difluorophenyl)ethanimidamide is sourced from PubChem (CID 169367351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).