2,2,2-trichloro-N'-[(1S)-1-phenylethyl]ethanimidamide;hydrochloride

C10H12Cl4N2 — CID 12504690

IUPAC2,2,2-trichloro-N'-[(1S)-1-phenylethyl]ethanimidamide;hydrochloride
SMILESC[C@H](/N=C(\N)C(Cl)(Cl)Cl)c1ccccc1.Cl
InChIInChI=1S/C10H11Cl3N2.ClH/c1-7(8-5-3-2-4-6-8)15-9(14)10(11,12)13;/h2-7H,1H3,(H2,14,15);1H/t7-;/m0./s1
InChIKeyJPCXQFYDIYFFPG-FJXQXJEOSA-N
MW302.03 g/mol
LogP3.90
Rot. Bonds2

About 2,2,2-trichloro-N'-[(1S)-1-phenylethyl]ethanimidamide;hydrochloride

2,2,2-trichloro-N'-[(1S)-1-phenylethyl]ethanimidamide;hydrochloride (PubChem CID 12504690) has the molecular formula C10H12Cl4N2 and a molecular weight of 302.03 g/mol. Its IUPAC name is 2,2,2-trichloro-N'-[(1S)-1-phenylethyl]ethanimidamide;hydrochloride.

Molecular Properties

Compound Name2,2,2-trichloro-N'-[(1S)-1-phenylethyl]ethanimidamide;hydrochloride
PubChem CID12504690
Molecular FormulaC10H12Cl4N2
Molecular Weight302.03 g/mol
Exact Mass299.98
IUPAC Name2,2,2-trichloro-N'-[(1S)-1-phenylethyl]ethanimidamide;hydrochloride
SMILESC[C@H](/N=C(\N)C(Cl)(Cl)Cl)c1ccccc1.Cl
InChIInChI=1S/C10H11Cl3N2.ClH/c1-7(8-5-3-2-4-6-8)15-9(14)10(11,12)13;/h2-7H,1H3,(H2,14,15);1H/t7-;/m0./s1
InChIKeyJPCXQFYDIYFFPG-FJXQXJEOSA-N
XLogP3.90
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.03
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2,2,2-trichloro-N'-[(1S)-1-phenylethyl]ethanimidamide;hydrochloride?
The IUPAC name of 2,2,2-trichloro-N'-[(1S)-1-phenylethyl]ethanimidamide;hydrochloride (CID 12504690) is 2,2,2-trichloro-N'-[(1S)-1-phenylethyl]ethanimidamide;hydrochloride.
What is the SMILES notation for 2,2,2-trichloro-N'-[(1S)-1-phenylethyl]ethanimidamide;hydrochloride?
The canonical SMILES for 2,2,2-trichloro-N'-[(1S)-1-phenylethyl]ethanimidamide;hydrochloride is C[C@H](/N=C(\N)C(Cl)(Cl)Cl)c1ccccc1.Cl.
What is the InChIKey of 2,2,2-trichloro-N'-[(1S)-1-phenylethyl]ethanimidamide;hydrochloride?
The InChIKey is JPCXQFYDIYFFPG-FJXQXJEOSA-N. The full InChI is InChI=1S/C10H11Cl3N2.ClH/c1-7(8-5-3-2-4-6-8)15-9(14)10(11,12)13;/h2-7H,1H3,(H2,14,15);1H/t7-;/m0./s1.
What are the key properties of 2,2,2-trichloro-N'-[(1S)-1-phenylethyl]ethanimidamide;hydrochloride?
2,2,2-trichloro-N'-[(1S)-1-phenylethyl]ethanimidamide;hydrochloride has a molecular weight of 302.03 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N'-[(1S)-1-phenylethyl]ethanimidamide;hydrochloride is sourced from PubChem (CID 12504690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).