2-chloro-N'-[4-oxo-2-(trifluoromethyl)chromen-6-yl]ethanimidamide

C12H8ClF3N2O2 — CID 169366896

IUPAC2-chloro-N'-[4-oxo-2-(trifluoromethyl)chromen-6-yl]ethanimidamide
SMILESN/C(CCl)=N/c1ccc2oc(C(F)(F)F)cc(=O)c2c1
InChIInChI=1S/C12H8ClF3N2O2/c13-5-11(17)18-6-1-2-9-7(3-6)8(19)4-10(20-9)12(14,15)16/h1-4H,5H2,(H2,17,18)
InChIKeyWSYDJCVSSOWQEX-UHFFFAOYSA-N
MW304.66 g/mol
LogP3.04
Rot. Bonds2

About 2-chloro-N'-[4-oxo-2-(trifluoromethyl)chromen-6-yl]ethanimidamide

2-chloro-N'-[4-oxo-2-(trifluoromethyl)chromen-6-yl]ethanimidamide (PubChem CID 169366896) has the molecular formula C12H8ClF3N2O2 and a molecular weight of 304.66 g/mol. Its IUPAC name is 2-chloro-N'-[4-oxo-2-(trifluoromethyl)chromen-6-yl]ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-[4-oxo-2-(trifluoromethyl)chromen-6-yl]ethanimidamide
PubChem CID169366896
Molecular FormulaC12H8ClF3N2O2
Molecular Weight304.66 g/mol
Exact Mass304.02
IUPAC Name2-chloro-N'-[4-oxo-2-(trifluoromethyl)chromen-6-yl]ethanimidamide
SMILESN/C(CCl)=N/c1ccc2oc(C(F)(F)F)cc(=O)c2c1
InChIInChI=1S/C12H8ClF3N2O2/c13-5-11(17)18-6-1-2-9-7(3-6)8(19)4-10(20-9)12(14,15)16/h1-4H,5H2,(H2,17,18)
InChIKeyWSYDJCVSSOWQEX-UHFFFAOYSA-N
XLogP3.04
TPSA68.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.66
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

6-chloro-2-(trifluoromethyl)chromen-4-one
CID 746049
N'-[4-bromo-3-(trifluoromethyl)phenyl]-2-chloroethanimidamide
CID 169364970
N'-[3,5-bis(trifluoromethyl)phenyl]-2-chloroethanimidamide
CID 169369581
6-fluoro-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 123394161
6,7-dimethoxy-2-(trifluoromethyl)chromen-4-one
CID 134989458
2-chloro-N'-(3-chloro-4-fluorophenyl)ethanimidamide
CID 169369617
2-chloro-N'-(2-oxo-1,3-dihydroinden-5-yl)ethanimidamide
CID 169369108
2-chloro-N'-[2-fluoro-4-(trifluoromethyl)phenyl]ethanimidamide
CID 169365215
2-chloro-N'-(4-fluoro-3-methylphenyl)ethanimidamide
CID 169364929
2-chloro-N'-(3-fluorophenyl)ethanimidamide
CID 169368865
6-chloro-2-(1,1,2,2-tetrafluoroethyl)chromen-4-one
CID 715720
4-[(1-amino-2-chloroethylidene)amino]benzamide
CID 169369705

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-[4-oxo-2-(trifluoromethyl)chromen-6-yl]ethanimidamide?
The IUPAC name of 2-chloro-N'-[4-oxo-2-(trifluoromethyl)chromen-6-yl]ethanimidamide (CID 169366896) is 2-chloro-N'-[4-oxo-2-(trifluoromethyl)chromen-6-yl]ethanimidamide.
What is the SMILES notation for 2-chloro-N'-[4-oxo-2-(trifluoromethyl)chromen-6-yl]ethanimidamide?
The canonical SMILES for 2-chloro-N'-[4-oxo-2-(trifluoromethyl)chromen-6-yl]ethanimidamide is N/C(CCl)=N/c1ccc2oc(C(F)(F)F)cc(=O)c2c1.
What is the InChIKey of 2-chloro-N'-[4-oxo-2-(trifluoromethyl)chromen-6-yl]ethanimidamide?
The InChIKey is WSYDJCVSSOWQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2O2/c13-5-11(17)18-6-1-2-9-7(3-6)8(19)4-10(20-9)12(14,15)16/h1-4H,5H2,(H2,17,18).
What are the key properties of 2-chloro-N'-[4-oxo-2-(trifluoromethyl)chromen-6-yl]ethanimidamide?
2-chloro-N'-[4-oxo-2-(trifluoromethyl)chromen-6-yl]ethanimidamide has a molecular weight of 304.66 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[4-oxo-2-(trifluoromethyl)chromen-6-yl]ethanimidamide is sourced from PubChem (CID 169366896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).