N-benzyl-4-ethoxy-1,1-difluoropent-4-en-2-amine

C14H19F2NO — CID 118458099

IUPACN-benzyl-4-ethoxy-1,1-difluoropent-4-en-2-amine
SMILESC=C(CC(NCc1ccccc1)C(F)F)OCC
InChIInChI=1S/C14H19F2NO/c1-3-18-11(2)9-13(14(15)16)17-10-12-7-5-4-6-8-12/h4-8,13-14,17H,2-3,9-10H2,1H3
InChIKeyHXWJHXGNDUMPJR-UHFFFAOYSA-N
MW255.31 g/mol
LogP3.35
Rot. Bonds8

About N-benzyl-4-ethoxy-1,1-difluoropent-4-en-2-amine

N-benzyl-4-ethoxy-1,1-difluoropent-4-en-2-amine (PubChem CID 118458099) has the molecular formula C14H19F2NO and a molecular weight of 255.31 g/mol. Its IUPAC name is N-benzyl-4-ethoxy-1,1-difluoropent-4-en-2-amine.

Molecular Properties

Compound NameN-benzyl-4-ethoxy-1,1-difluoropent-4-en-2-amine
PubChem CID118458099
Molecular FormulaC14H19F2NO
Molecular Weight255.31 g/mol
Exact Mass255.14
IUPAC NameN-benzyl-4-ethoxy-1,1-difluoropent-4-en-2-amine
SMILESC=C(CC(NCc1ccccc1)C(F)F)OCC
InChIInChI=1S/C14H19F2NO/c1-3-18-11(2)9-13(14(15)16)17-10-12-7-5-4-6-8-12/h4-8,13-14,17H,2-3,9-10H2,1H3
InChIKeyHXWJHXGNDUMPJR-UHFFFAOYSA-N
XLogP3.35
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze N-benzyl-4-ethoxy-1,1-difluoropent-4-en-2-amine 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-benzyl-4-ethoxy-1,1-difluoropent-4-en-2-amine?
The IUPAC name of N-benzyl-4-ethoxy-1,1-difluoropent-4-en-2-amine (CID 118458099) is N-benzyl-4-ethoxy-1,1-difluoropent-4-en-2-amine.
What is the SMILES notation for N-benzyl-4-ethoxy-1,1-difluoropent-4-en-2-amine?
The canonical SMILES for N-benzyl-4-ethoxy-1,1-difluoropent-4-en-2-amine is C=C(CC(NCc1ccccc1)C(F)F)OCC.
What is the InChIKey of N-benzyl-4-ethoxy-1,1-difluoropent-4-en-2-amine?
The InChIKey is HXWJHXGNDUMPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO/c1-3-18-11(2)9-13(14(15)16)17-10-12-7-5-4-6-8-12/h4-8,13-14,17H,2-3,9-10H2,1H3.
What are the key properties of N-benzyl-4-ethoxy-1,1-difluoropent-4-en-2-amine?
N-benzyl-4-ethoxy-1,1-difluoropent-4-en-2-amine has a molecular weight of 255.31 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-ethoxy-1,1-difluoropent-4-en-2-amine is sourced from PubChem (CID 118458099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).