N-[2-(2,4-difluorophenyl)sulfanylethyl]oxan-4-amine

C13H17F2NOS — CID 63099017

IUPACN-[2-(2,4-difluorophenyl)sulfanylethyl]oxan-4-amine
SMILESFc1ccc(SCCNC2CCOCC2)c(F)c1
InChIInChI=1S/C13H17F2NOS/c14-10-1-2-13(12(15)9-10)18-8-5-16-11-3-6-17-7-4-11/h1-2,9,11,16H,3-8H2
InChIKeyCVVRDGKYTHAIAB-UHFFFAOYSA-N
MW273.35 g/mol
LogP2.83
Rot. Bonds5

About N-[2-(2,4-difluorophenyl)sulfanylethyl]oxan-4-amine

N-[2-(2,4-difluorophenyl)sulfanylethyl]oxan-4-amine (PubChem CID 63099017) has the molecular formula C13H17F2NOS and a molecular weight of 273.35 g/mol. Its IUPAC name is N-[2-(2,4-difluorophenyl)sulfanylethyl]oxan-4-amine.

Molecular Properties

Compound NameN-[2-(2,4-difluorophenyl)sulfanylethyl]oxan-4-amine
PubChem CID63099017
Molecular FormulaC13H17F2NOS
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC NameN-[2-(2,4-difluorophenyl)sulfanylethyl]oxan-4-amine
SMILESFc1ccc(SCCNC2CCOCC2)c(F)c1
InChIInChI=1S/C13H17F2NOS/c14-10-1-2-13(12(15)9-10)18-8-5-16-11-3-6-17-7-4-11/h1-2,9,11,16H,3-8H2
InChIKeyCVVRDGKYTHAIAB-UHFFFAOYSA-N
XLogP2.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 52.83
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]oxan-4-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

2-((4-fluorophenyl)thio)-N-(2-((tetrahydro-2H-pyran-4-yl)thio)ethyl)acetamide
CID 86265194
(2R)-1-(4-fluorophenyl)sulfanyl-4-morpholin-4-ylbutan-2-amine
CID 67069272
1-(4-Fluorophenyl)sulfanyl-4-morpholin-4-ylbutan-2-amine
CID 77220594
N'-[(2R)-1-(4-fluorophenyl)sulfanyl-4-morpholin-4-ylbutan-2-yl]propane-1,3-diamine
CID 91086645
(2R)-4-[3-fluoro-3-(methoxymethyl)azetidin-1-yl]-1-(4-fluorophenyl)sulfanylbutan-2-amine
CID 171542811
2-[(4-Fluorophenyl)sulfanylmethyl]piperidin-4-ol
CID 171543420
N-(2-phenylsulfanylethyl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 54961801
3-ethoxy-N-[2-(2-fluorophenyl)sulfanylethyl]propan-1-amine
CID 55024127
4-ethoxy-N-[2-(4-fluorophenyl)sulfanylethyl]butan-1-amine
CID 55091971
N-[2-(3,4-difluorophenyl)sulfanylethyl]cyclohexanamine
CID 55092188
3-(3,4-difluorophenyl)sulfanyl-N-(2-methoxyethyl)propan-1-amine
CID 55092189
2-(2,5-difluorophenyl)sulfanyl-N-(2-methoxyethyl)propan-1-amine
CID 55092190

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-difluorophenyl)sulfanylethyl]oxan-4-amine?
The IUPAC name of N-[2-(2,4-difluorophenyl)sulfanylethyl]oxan-4-amine (CID 63099017) is N-[2-(2,4-difluorophenyl)sulfanylethyl]oxan-4-amine.
What is the SMILES notation for N-[2-(2,4-difluorophenyl)sulfanylethyl]oxan-4-amine?
The canonical SMILES for N-[2-(2,4-difluorophenyl)sulfanylethyl]oxan-4-amine is Fc1ccc(SCCNC2CCOCC2)c(F)c1.
What is the InChIKey of N-[2-(2,4-difluorophenyl)sulfanylethyl]oxan-4-amine?
The InChIKey is CVVRDGKYTHAIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NOS/c14-10-1-2-13(12(15)9-10)18-8-5-16-11-3-6-17-7-4-11/h1-2,9,11,16H,3-8H2.
What are the key properties of N-[2-(2,4-difluorophenyl)sulfanylethyl]oxan-4-amine?
N-[2-(2,4-difluorophenyl)sulfanylethyl]oxan-4-amine has a molecular weight of 273.35 g/mol, XLogP of 2.83, 5 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]oxan-4-amine is sourced from PubChem (CID 63099017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).