N'-[1-(3-chlorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]-4-methylbenzenecarboximidamide

C16H14ClF3N2O — CID 178047365

IUPACN'-[1-(3-chlorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]-4-methylbenzenecarboximidamide
SMILESCc1ccc(/C(N)=N/C(O)(c2cccc(Cl)c2)C(F)(F)F)cc1
InChIInChI=1S/C16H14ClF3N2O/c1-10-5-7-11(8-6-10)14(21)22-15(23,16(18,19)20)12-3-2-4-13(17)9-12/h2-9,23H,1H3,(H2,21,22)
InChIKeyGBMUCABRWFUWPW-UHFFFAOYSA-N
MW342.75 g/mol
LogP3.76
Rot. Bonds3

About N'-[1-(3-chlorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]-4-methylbenzenecarboximidamide

N'-[1-(3-chlorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]-4-methylbenzenecarboximidamide (PubChem CID 178047365) has the molecular formula C16H14ClF3N2O and a molecular weight of 342.75 g/mol. Its IUPAC name is N'-[1-(3-chlorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]-4-methylbenzenecarboximidamide.

Molecular Properties

Compound NameN'-[1-(3-chlorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]-4-methylbenzenecarboximidamide
PubChem CID178047365
Molecular FormulaC16H14ClF3N2O
Molecular Weight342.75 g/mol
Exact Mass342.07
IUPAC NameN'-[1-(3-chlorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]-4-methylbenzenecarboximidamide
SMILESCc1ccc(/C(N)=N/C(O)(c2cccc(Cl)c2)C(F)(F)F)cc1
InChIInChI=1S/C16H14ClF3N2O/c1-10-5-7-11(8-6-10)14(21)22-15(23,16(18,19)20)12-3-2-4-13(17)9-12/h2-9,23H,1H3,(H2,21,22)
InChIKeyGBMUCABRWFUWPW-UHFFFAOYSA-N
XLogP3.76
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.75
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N'-[1-(3-chlorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]-4-methylbenzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[1-(3-chlorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]-4-methylbenzenecarboximidamide?
The IUPAC name of N'-[1-(3-chlorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]-4-methylbenzenecarboximidamide (CID 178047365) is N'-[1-(3-chlorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]-4-methylbenzenecarboximidamide.
What is the SMILES notation for N'-[1-(3-chlorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]-4-methylbenzenecarboximidamide?
The canonical SMILES for N'-[1-(3-chlorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]-4-methylbenzenecarboximidamide is Cc1ccc(/C(N)=N/C(O)(c2cccc(Cl)c2)C(F)(F)F)cc1.
What is the InChIKey of N'-[1-(3-chlorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]-4-methylbenzenecarboximidamide?
The InChIKey is GBMUCABRWFUWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N2O/c1-10-5-7-11(8-6-10)14(21)22-15(23,16(18,19)20)12-3-2-4-13(17)9-12/h2-9,23H,1H3,(H2,21,22).
What are the key properties of N'-[1-(3-chlorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]-4-methylbenzenecarboximidamide?
N'-[1-(3-chlorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]-4-methylbenzenecarboximidamide has a molecular weight of 342.75 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(3-chlorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]-4-methylbenzenecarboximidamide is sourced from PubChem (CID 178047365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).