N-[1-(2,6-difluorophenyl)ethyl]-3-ethenoxypropan-1-amine

C13H17F2NO — CID 43207267

IUPACN-[1-(2,6-difluorophenyl)ethyl]-3-ethenoxypropan-1-amine
SMILESC=COCCCNC(C)c1c(F)cccc1F
InChIInChI=1S/C13H17F2NO/c1-3-17-9-5-8-16-10(2)13-11(14)6-4-7-12(13)15/h3-4,6-7,10,16H,1,5,8-9H2,2H3
InChIKeyLOBJVGRAZWQNOK-UHFFFAOYSA-N
MW241.28 g/mol
LogP3.17
Rot. Bonds7

About N-[1-(2,6-difluorophenyl)ethyl]-3-ethenoxypropan-1-amine

N-[1-(2,6-difluorophenyl)ethyl]-3-ethenoxypropan-1-amine (PubChem CID 43207267) has the molecular formula C13H17F2NO and a molecular weight of 241.28 g/mol. Its IUPAC name is N-[1-(2,6-difluorophenyl)ethyl]-3-ethenoxypropan-1-amine.

Molecular Properties

Compound NameN-[1-(2,6-difluorophenyl)ethyl]-3-ethenoxypropan-1-amine
PubChem CID43207267
Molecular FormulaC13H17F2NO
Molecular Weight241.28 g/mol
Exact Mass241.13
IUPAC NameN-[1-(2,6-difluorophenyl)ethyl]-3-ethenoxypropan-1-amine
SMILESC=COCCCNC(C)c1c(F)cccc1F
InChIInChI=1S/C13H17F2NO/c1-3-17-9-5-8-16-10(2)13-11(14)6-4-7-12(13)15/h3-4,6-7,10,16H,1,5,8-9H2,2H3
InChIKeyLOBJVGRAZWQNOK-UHFFFAOYSA-N
XLogP3.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[1-(2,6-difluorophenyl)ethyl]-3-ethenoxypropan-1-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-[1-(2,6-difluorophenyl)ethyl]-3-ethenoxypropan-1-amine?
The IUPAC name of N-[1-(2,6-difluorophenyl)ethyl]-3-ethenoxypropan-1-amine (CID 43207267) is N-[1-(2,6-difluorophenyl)ethyl]-3-ethenoxypropan-1-amine.
What is the SMILES notation for N-[1-(2,6-difluorophenyl)ethyl]-3-ethenoxypropan-1-amine?
The canonical SMILES for N-[1-(2,6-difluorophenyl)ethyl]-3-ethenoxypropan-1-amine is C=COCCCNC(C)c1c(F)cccc1F.
What is the InChIKey of N-[1-(2,6-difluorophenyl)ethyl]-3-ethenoxypropan-1-amine?
The InChIKey is LOBJVGRAZWQNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO/c1-3-17-9-5-8-16-10(2)13-11(14)6-4-7-12(13)15/h3-4,6-7,10,16H,1,5,8-9H2,2H3.
What are the key properties of N-[1-(2,6-difluorophenyl)ethyl]-3-ethenoxypropan-1-amine?
N-[1-(2,6-difluorophenyl)ethyl]-3-ethenoxypropan-1-amine has a molecular weight of 241.28 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,6-difluorophenyl)ethyl]-3-ethenoxypropan-1-amine is sourced from PubChem (CID 43207267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).