N-[2-(2,4-difluorophenyl)sulfanylethyl]-3-ethoxypropan-1-amine

C13H19F2NOS — CID 62576568

IUPACN-[2-(2,4-difluorophenyl)sulfanylethyl]-3-ethoxypropan-1-amine
SMILESCCOCCCNCCSc1ccc(F)cc1F
InChIInChI=1S/C13H19F2NOS/c1-2-17-8-3-6-16-7-9-18-13-5-4-11(14)10-12(13)15/h4-5,10,16H,2-3,6-9H2,1H3
InChIKeyHUQOGNKSYFSDGQ-UHFFFAOYSA-N
MW275.36 g/mol
LogP3.07
Rot. Bonds9

About N-[2-(2,4-difluorophenyl)sulfanylethyl]-3-ethoxypropan-1-amine

N-[2-(2,4-difluorophenyl)sulfanylethyl]-3-ethoxypropan-1-amine (PubChem CID 62576568) has the molecular formula C13H19F2NOS and a molecular weight of 275.36 g/mol. Its IUPAC name is N-[2-(2,4-difluorophenyl)sulfanylethyl]-3-ethoxypropan-1-amine.

Molecular Properties

Compound NameN-[2-(2,4-difluorophenyl)sulfanylethyl]-3-ethoxypropan-1-amine
PubChem CID62576568
Molecular FormulaC13H19F2NOS
Molecular Weight275.36 g/mol
Exact Mass275.12
IUPAC NameN-[2-(2,4-difluorophenyl)sulfanylethyl]-3-ethoxypropan-1-amine
SMILESCCOCCCNCCSc1ccc(F)cc1F
InChIInChI=1S/C13H19F2NOS/c1-2-17-8-3-6-16-7-9-18-13-5-4-11(14)10-12(13)15/h4-5,10,16H,2-3,6-9H2,1H3
InChIKeyHUQOGNKSYFSDGQ-UHFFFAOYSA-N
XLogP3.07
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-(2,4-difluorophenyl)sulfanylethyl]-3-ethoxypropan-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

Related Compounds

N-[2-(2,4-difluorophenyl)sulfanylethyl]-2-ethoxyethanamine
CID 55092391
N-[2-(2,4-difluorophenyl)sulfanylethyl]propan-1-amine
CID 61385821
N-[2-(2,4-difluorophenoxy)ethyl]-4-ethoxybutan-1-amine
CID 62571632
3-ethoxy-N-[2-(2-fluorophenoxy)ethyl]propan-1-amine
CID 60689845
2-butoxy-N-[2-(2,4-difluorophenoxy)ethyl]ethanamine
CID 55088257
N-[2-(3-bromophenyl)sulfanylethyl]-3-ethoxypropan-1-amine
CID 62804272
N-[(2,5-difluorophenyl)methyl]-2-ethoxyethanamine
CID 43590720
2-(2,4-difluorophenyl)sulfanylethanamine
CID 43345434
1-cyclopropyl-N-[2-(2,4-difluorophenyl)sulfanylethyl]ethanamine
CID 55092492
N-[(2-chloro-5-fluorophenyl)methyl]-3-ethoxypropan-1-amine
CID 102615423
3-ethoxy-N-[2-(2-fluoro-5-methylphenoxy)ethyl]propan-1-amine
CID 64854707
5-(2,4-difluorophenyl)sulfanylpentan-2-amine
CID 64615173

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-difluorophenyl)sulfanylethyl]-3-ethoxypropan-1-amine?
The IUPAC name of N-[2-(2,4-difluorophenyl)sulfanylethyl]-3-ethoxypropan-1-amine (CID 62576568) is N-[2-(2,4-difluorophenyl)sulfanylethyl]-3-ethoxypropan-1-amine.
What is the SMILES notation for N-[2-(2,4-difluorophenyl)sulfanylethyl]-3-ethoxypropan-1-amine?
The canonical SMILES for N-[2-(2,4-difluorophenyl)sulfanylethyl]-3-ethoxypropan-1-amine is CCOCCCNCCSc1ccc(F)cc1F.
What is the InChIKey of N-[2-(2,4-difluorophenyl)sulfanylethyl]-3-ethoxypropan-1-amine?
The InChIKey is HUQOGNKSYFSDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NOS/c1-2-17-8-3-6-16-7-9-18-13-5-4-11(14)10-12(13)15/h4-5,10,16H,2-3,6-9H2,1H3.
What are the key properties of N-[2-(2,4-difluorophenyl)sulfanylethyl]-3-ethoxypropan-1-amine?
N-[2-(2,4-difluorophenyl)sulfanylethyl]-3-ethoxypropan-1-amine has a molecular weight of 275.36 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-difluorophenyl)sulfanylethyl]-3-ethoxypropan-1-amine is sourced from PubChem (CID 62576568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).