ethane;1-fluoro-3-[5-(3-fluoropropylsulfanyl)cyclohepta-1,3,6-trien-1-yl]propan-2-amine;methanol

C16H29F2NOS — CID 143418282

IUPACethane;1-fluoro-3-[5-(3-fluoropropylsulfanyl)cyclohepta-1,3,6-trien-1-yl]propan-2-amine;methanol
SMILESCC.CO.NC(CF)CC1=CC=CC(SCCCF)C=C1
InChIInChI=1S/C13H19F2NS.C2H6.CH4O/c14-7-2-8-17-13-4-1-3-11(5-6-13)9-12(16)10-15;2*1-2/h1,3-6,12-13H,2,7-10,16H2;1-2H3;2H,1H3
InChIKeyVWXBMEUQRHEYQU-UHFFFAOYSA-N
MW321.48 g/mol
LogP3.82
Rot. Bonds7

About ethane;1-fluoro-3-[5-(3-fluoropropylsulfanyl)cyclohepta-1,3,6-trien-1-yl]propan-2-amine;methanol

ethane;1-fluoro-3-[5-(3-fluoropropylsulfanyl)cyclohepta-1,3,6-trien-1-yl]propan-2-amine;methanol (PubChem CID 143418282) has the molecular formula C16H29F2NOS and a molecular weight of 321.48 g/mol. Its IUPAC name is ethane;1-fluoro-3-[5-(3-fluoropropylsulfanyl)cyclohepta-1,3,6-trien-1-yl]propan-2-amine;methanol.

Molecular Properties

Compound Nameethane;1-fluoro-3-[5-(3-fluoropropylsulfanyl)cyclohepta-1,3,6-trien-1-yl]propan-2-amine;methanol
PubChem CID143418282
Molecular FormulaC16H29F2NOS
Molecular Weight321.48 g/mol
Exact Mass321.19
IUPAC Nameethane;1-fluoro-3-[5-(3-fluoropropylsulfanyl)cyclohepta-1,3,6-trien-1-yl]propan-2-amine;methanol
SMILESCC.CO.NC(CF)CC1=CC=CC(SCCCF)C=C1
InChIInChI=1S/C13H19F2NS.C2H6.CH4O/c14-7-2-8-17-13-4-1-3-11(5-6-13)9-12(16)10-15;2*1-2/h1,3-6,12-13H,2,7-10,16H2;1-2H3;2H,1H3
InChIKeyVWXBMEUQRHEYQU-UHFFFAOYSA-N
XLogP3.82
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.48
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;1-fluoro-3-[5-(3-fluoropropylsulfanyl)cyclohepta-1,3,6-trien-1-yl]propan-2-amine;methanol 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

1-Fluoro-3-[5-(3-fluoropropylsulfanyl)cyclohepta-1,3,6-trien-1-yl]propan-2-amine
CID 143418283

Frequently Asked Questions

What is the IUPAC name of ethane;1-fluoro-3-[5-(3-fluoropropylsulfanyl)cyclohepta-1,3,6-trien-1-yl]propan-2-amine;methanol?
The IUPAC name of ethane;1-fluoro-3-[5-(3-fluoropropylsulfanyl)cyclohepta-1,3,6-trien-1-yl]propan-2-amine;methanol (CID 143418282) is ethane;1-fluoro-3-[5-(3-fluoropropylsulfanyl)cyclohepta-1,3,6-trien-1-yl]propan-2-amine;methanol.
What is the SMILES notation for ethane;1-fluoro-3-[5-(3-fluoropropylsulfanyl)cyclohepta-1,3,6-trien-1-yl]propan-2-amine;methanol?
The canonical SMILES for ethane;1-fluoro-3-[5-(3-fluoropropylsulfanyl)cyclohepta-1,3,6-trien-1-yl]propan-2-amine;methanol is CC.CO.NC(CF)CC1=CC=CC(SCCCF)C=C1.
What is the InChIKey of ethane;1-fluoro-3-[5-(3-fluoropropylsulfanyl)cyclohepta-1,3,6-trien-1-yl]propan-2-amine;methanol?
The InChIKey is VWXBMEUQRHEYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NS.C2H6.CH4O/c14-7-2-8-17-13-4-1-3-11(5-6-13)9-12(16)10-15;2*1-2/h1,3-6,12-13H,2,7-10,16H2;1-2H3;2H,1H3.
What are the key properties of ethane;1-fluoro-3-[5-(3-fluoropropylsulfanyl)cyclohepta-1,3,6-trien-1-yl]propan-2-amine;methanol?
ethane;1-fluoro-3-[5-(3-fluoropropylsulfanyl)cyclohepta-1,3,6-trien-1-yl]propan-2-amine;methanol has a molecular weight of 321.48 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-fluoro-3-[5-(3-fluoropropylsulfanyl)cyclohepta-1,3,6-trien-1-yl]propan-2-amine;methanol is sourced from PubChem (CID 143418282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).