2-[(4-chloro-3-ethylphenoxy)methyl]-3,3,3-trifluoropropanimidamide

C12H14ClF3N2O — CID 103370992

IUPAC2-[(4-chloro-3-ethylphenoxy)methyl]-3,3,3-trifluoropropanimidamide
SMILES[H]/N=C(\N)C(COc1ccc(Cl)c(CC)c1)C(F)(F)F
InChIInChI=1S/C12H14ClF3N2O/c1-2-7-5-8(3-4-10(7)13)19-6-9(11(17)18)12(14,15)16/h3-5,9H,2,6H2,1H3,(H3,17,18)
InChIKeyJOMVBSMKYAYPKA-UHFFFAOYSA-N
MW294.70 g/mol
LogP3.40
Rot. Bonds5

About 2-[(4-chloro-3-ethylphenoxy)methyl]-3,3,3-trifluoropropanimidamide

2-[(4-chloro-3-ethylphenoxy)methyl]-3,3,3-trifluoropropanimidamide (PubChem CID 103370992) has the molecular formula C12H14ClF3N2O and a molecular weight of 294.70 g/mol. Its IUPAC name is 2-[(4-chloro-3-ethylphenoxy)methyl]-3,3,3-trifluoropropanimidamide.

Molecular Properties

Compound Name2-[(4-chloro-3-ethylphenoxy)methyl]-3,3,3-trifluoropropanimidamide
PubChem CID103370992
Molecular FormulaC12H14ClF3N2O
Molecular Weight294.70 g/mol
Exact Mass294.07
IUPAC Name2-[(4-chloro-3-ethylphenoxy)methyl]-3,3,3-trifluoropropanimidamide
SMILES[H]/N=C(\N)C(COc1ccc(Cl)c(CC)c1)C(F)(F)F
InChIInChI=1S/C12H14ClF3N2O/c1-2-7-5-8(3-4-10(7)13)19-6-9(11(17)18)12(14,15)16/h3-5,9H,2,6H2,1H3,(H3,17,18)
InChIKeyJOMVBSMKYAYPKA-UHFFFAOYSA-N
XLogP3.40
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 53.40
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 2-[(4-chloro-3-ethylphenoxy)methyl]-3,3,3-trifluoropropanimidamide 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 2-[(4-chloro-3-ethylphenoxy)methyl]-3,3,3-trifluoropropanimidamide?
The IUPAC name of 2-[(4-chloro-3-ethylphenoxy)methyl]-3,3,3-trifluoropropanimidamide (CID 103370992) is 2-[(4-chloro-3-ethylphenoxy)methyl]-3,3,3-trifluoropropanimidamide.
What is the SMILES notation for 2-[(4-chloro-3-ethylphenoxy)methyl]-3,3,3-trifluoropropanimidamide?
The canonical SMILES for 2-[(4-chloro-3-ethylphenoxy)methyl]-3,3,3-trifluoropropanimidamide is [H]/N=C(\N)C(COc1ccc(Cl)c(CC)c1)C(F)(F)F.
What is the InChIKey of 2-[(4-chloro-3-ethylphenoxy)methyl]-3,3,3-trifluoropropanimidamide?
The InChIKey is JOMVBSMKYAYPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N2O/c1-2-7-5-8(3-4-10(7)13)19-6-9(11(17)18)12(14,15)16/h3-5,9H,2,6H2,1H3,(H3,17,18).
What are the key properties of 2-[(4-chloro-3-ethylphenoxy)methyl]-3,3,3-trifluoropropanimidamide?
2-[(4-chloro-3-ethylphenoxy)methyl]-3,3,3-trifluoropropanimidamide has a molecular weight of 294.70 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-ethylphenoxy)methyl]-3,3,3-trifluoropropanimidamide is sourced from PubChem (CID 103370992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).