2-chloro-N'-[2-(trifluoromethoxy)phenyl]ethanimidamide

C9H8ClF3N2O — CID 169369851

IUPAC2-chloro-N'-[2-(trifluoromethoxy)phenyl]ethanimidamide
SMILESN/C(CCl)=N/c1ccccc1OC(F)(F)F
InChIInChI=1S/C9H8ClF3N2O/c10-5-8(14)15-6-3-1-2-4-7(6)16-9(11,12)13/h1-4H,5H2,(H2,14,15)
InChIKeyBAWWMQIOGBSAIQ-UHFFFAOYSA-N
MW252.62 g/mol
LogP2.81
Rot. Bonds3

About 2-chloro-N'-[2-(trifluoromethoxy)phenyl]ethanimidamide

2-chloro-N'-[2-(trifluoromethoxy)phenyl]ethanimidamide (PubChem CID 169369851) has the molecular formula C9H8ClF3N2O and a molecular weight of 252.62 g/mol. Its IUPAC name is 2-chloro-N'-[2-(trifluoromethoxy)phenyl]ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-[2-(trifluoromethoxy)phenyl]ethanimidamide
PubChem CID169369851
Molecular FormulaC9H8ClF3N2O
Molecular Weight252.62 g/mol
Exact Mass252.03
IUPAC Name2-chloro-N'-[2-(trifluoromethoxy)phenyl]ethanimidamide
SMILESN/C(CCl)=N/c1ccccc1OC(F)(F)F
InChIInChI=1S/C9H8ClF3N2O/c10-5-8(14)15-6-3-1-2-4-7(6)16-9(11,12)13/h1-4H,5H2,(H2,14,15)
InChIKeyBAWWMQIOGBSAIQ-UHFFFAOYSA-N
XLogP2.81
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.62
LogP ≤ 52.81
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-(trifluoromethoxy)phenyl]ethanimidamide?
The IUPAC name of 2-chloro-N'-[2-(trifluoromethoxy)phenyl]ethanimidamide (CID 169369851) is 2-chloro-N'-[2-(trifluoromethoxy)phenyl]ethanimidamide.
What is the SMILES notation for 2-chloro-N'-[2-(trifluoromethoxy)phenyl]ethanimidamide?
The canonical SMILES for 2-chloro-N'-[2-(trifluoromethoxy)phenyl]ethanimidamide is N/C(CCl)=N/c1ccccc1OC(F)(F)F.
What is the InChIKey of 2-chloro-N'-[2-(trifluoromethoxy)phenyl]ethanimidamide?
The InChIKey is BAWWMQIOGBSAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3N2O/c10-5-8(14)15-6-3-1-2-4-7(6)16-9(11,12)13/h1-4H,5H2,(H2,14,15).
What are the key properties of 2-chloro-N'-[2-(trifluoromethoxy)phenyl]ethanimidamide?
2-chloro-N'-[2-(trifluoromethoxy)phenyl]ethanimidamide has a molecular weight of 252.62 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[2-(trifluoromethoxy)phenyl]ethanimidamide is sourced from PubChem (CID 169369851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).