2-chloro-N'-[2-(methylsulfanylmethyl)-6-(trifluoromethyl)phenyl]ethanimidamide

C11H12ClF3N2S — CID 169366535

IUPAC2-chloro-N'-[2-(methylsulfanylmethyl)-6-(trifluoromethyl)phenyl]ethanimidamide
SMILESCSCc1cccc(C(F)(F)F)c1/N=C(/N)CCl
InChIInChI=1S/C11H12ClF3N2S/c1-18-6-7-3-2-4-8(11(13,14)15)10(7)17-9(16)5-12/h2-4H,5-6H2,1H3,(H2,16,17)
InChIKeyZXSGBAGTYHXZQE-UHFFFAOYSA-N
MW296.75 g/mol
LogP3.80
Rot. Bonds4

About 2-chloro-N'-[2-(methylsulfanylmethyl)-6-(trifluoromethyl)phenyl]ethanimidamide

2-chloro-N'-[2-(methylsulfanylmethyl)-6-(trifluoromethyl)phenyl]ethanimidamide (PubChem CID 169366535) has the molecular formula C11H12ClF3N2S and a molecular weight of 296.75 g/mol. Its IUPAC name is 2-chloro-N'-[2-(methylsulfanylmethyl)-6-(trifluoromethyl)phenyl]ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-[2-(methylsulfanylmethyl)-6-(trifluoromethyl)phenyl]ethanimidamide
PubChem CID169366535
Molecular FormulaC11H12ClF3N2S
Molecular Weight296.75 g/mol
Exact Mass296.04
IUPAC Name2-chloro-N'-[2-(methylsulfanylmethyl)-6-(trifluoromethyl)phenyl]ethanimidamide
SMILESCSCc1cccc(C(F)(F)F)c1/N=C(/N)CCl
InChIInChI=1S/C11H12ClF3N2S/c1-18-6-7-3-2-4-8(11(13,14)15)10(7)17-9(16)5-12/h2-4H,5-6H2,1H3,(H2,16,17)
InChIKeyZXSGBAGTYHXZQE-UHFFFAOYSA-N
XLogP3.80
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 53.80
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'-[2-(methylsulfanylmethyl)-6-(trifluoromethyl)phenyl]ethanimidamide?
The IUPAC name of 2-chloro-N'-[2-(methylsulfanylmethyl)-6-(trifluoromethyl)phenyl]ethanimidamide (CID 169366535) is 2-chloro-N'-[2-(methylsulfanylmethyl)-6-(trifluoromethyl)phenyl]ethanimidamide.
What is the SMILES notation for 2-chloro-N'-[2-(methylsulfanylmethyl)-6-(trifluoromethyl)phenyl]ethanimidamide?
The canonical SMILES for 2-chloro-N'-[2-(methylsulfanylmethyl)-6-(trifluoromethyl)phenyl]ethanimidamide is CSCc1cccc(C(F)(F)F)c1/N=C(/N)CCl.
What is the InChIKey of 2-chloro-N'-[2-(methylsulfanylmethyl)-6-(trifluoromethyl)phenyl]ethanimidamide?
The InChIKey is ZXSGBAGTYHXZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3N2S/c1-18-6-7-3-2-4-8(11(13,14)15)10(7)17-9(16)5-12/h2-4H,5-6H2,1H3,(H2,16,17).
What are the key properties of 2-chloro-N'-[2-(methylsulfanylmethyl)-6-(trifluoromethyl)phenyl]ethanimidamide?
2-chloro-N'-[2-(methylsulfanylmethyl)-6-(trifluoromethyl)phenyl]ethanimidamide has a molecular weight of 296.75 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[2-(methylsulfanylmethyl)-6-(trifluoromethyl)phenyl]ethanimidamide is sourced from PubChem (CID 169366535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).