3-[[1-(4-ethylphenyl)-2,2,2-trifluoroethyl]amino]azetidine-1-carboximidamide

C14H19F3N4 — CID 118527422

IUPAC3-[[1-(4-ethylphenyl)-2,2,2-trifluoroethyl]amino]azetidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CC(NC(c2ccc(CC)cc2)C(F)(F)F)C1
InChIInChI=1S/C14H19F3N4/c1-2-9-3-5-10(6-4-9)12(14(15,16)17)20-11-7-21(8-11)13(18)19/h3-6,11-12,20H,2,7-8H2,1H3,(H3,18,19)
InChIKeyXANCZNAHRWSESN-UHFFFAOYSA-N
MW300.33 g/mol
LogP2.02
Rot. Bonds4

About 3-[[1-(4-ethylphenyl)-2,2,2-trifluoroethyl]amino]azetidine-1-carboximidamide

3-[[1-(4-ethylphenyl)-2,2,2-trifluoroethyl]amino]azetidine-1-carboximidamide (PubChem CID 118527422) has the molecular formula C14H19F3N4 and a molecular weight of 300.33 g/mol. Its IUPAC name is 3-[[1-(4-ethylphenyl)-2,2,2-trifluoroethyl]amino]azetidine-1-carboximidamide.

Molecular Properties

Compound Name3-[[1-(4-ethylphenyl)-2,2,2-trifluoroethyl]amino]azetidine-1-carboximidamide
PubChem CID118527422
Molecular FormulaC14H19F3N4
Molecular Weight300.33 g/mol
Exact Mass300.16
IUPAC Name3-[[1-(4-ethylphenyl)-2,2,2-trifluoroethyl]amino]azetidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CC(NC(c2ccc(CC)cc2)C(F)(F)F)C1
InChIInChI=1S/C14H19F3N4/c1-2-9-3-5-10(6-4-9)12(14(15,16)17)20-11-7-21(8-11)13(18)19/h3-6,11-12,20H,2,7-8H2,1H3,(H3,18,19)
InChIKeyXANCZNAHRWSESN-UHFFFAOYSA-N
XLogP2.02
TPSA65.14 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[[1-(4-ethylphenyl)-2,2,2-trifluoroethyl]amino]azetidine-1-carboximidamide 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 3-[[1-(4-ethylphenyl)-2,2,2-trifluoroethyl]amino]azetidine-1-carboximidamide?
The IUPAC name of 3-[[1-(4-ethylphenyl)-2,2,2-trifluoroethyl]amino]azetidine-1-carboximidamide (CID 118527422) is 3-[[1-(4-ethylphenyl)-2,2,2-trifluoroethyl]amino]azetidine-1-carboximidamide.
What is the SMILES notation for 3-[[1-(4-ethylphenyl)-2,2,2-trifluoroethyl]amino]azetidine-1-carboximidamide?
The canonical SMILES for 3-[[1-(4-ethylphenyl)-2,2,2-trifluoroethyl]amino]azetidine-1-carboximidamide is [H]/N=C(\N)N1CC(NC(c2ccc(CC)cc2)C(F)(F)F)C1.
What is the InChIKey of 3-[[1-(4-ethylphenyl)-2,2,2-trifluoroethyl]amino]azetidine-1-carboximidamide?
The InChIKey is XANCZNAHRWSESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4/c1-2-9-3-5-10(6-4-9)12(14(15,16)17)20-11-7-21(8-11)13(18)19/h3-6,11-12,20H,2,7-8H2,1H3,(H3,18,19).
What are the key properties of 3-[[1-(4-ethylphenyl)-2,2,2-trifluoroethyl]amino]azetidine-1-carboximidamide?
3-[[1-(4-ethylphenyl)-2,2,2-trifluoroethyl]amino]azetidine-1-carboximidamide has a molecular weight of 300.33 g/mol, XLogP of 2.02, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-ethylphenyl)-2,2,2-trifluoroethyl]amino]azetidine-1-carboximidamide is sourced from PubChem (CID 118527422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).