3-amino-1-(2-fluoro-5-octylsulfanylphenyl)propan-1-ol

C17H28FNOS — CID 143954737

IUPAC3-amino-1-(2-fluoro-5-octylsulfanylphenyl)propan-1-ol
SMILESCCCCCCCCSc1ccc(F)c(C(O)CCN)c1
InChIInChI=1S/C17H28FNOS/c1-2-3-4-5-6-7-12-21-14-8-9-16(18)15(13-14)17(20)10-11-19/h8-9,13,17,20H,2-7,10-12,19H2,1H3
InChIKeyFLMNEUOIHTWTGP-UHFFFAOYSA-N
MW313.48 g/mol
LogP4.66
Rot. Bonds11

About 3-amino-1-(2-fluoro-5-octylsulfanylphenyl)propan-1-ol

3-amino-1-(2-fluoro-5-octylsulfanylphenyl)propan-1-ol (PubChem CID 143954737) has the molecular formula C17H28FNOS and a molecular weight of 313.48 g/mol. Its IUPAC name is 3-amino-1-(2-fluoro-5-octylsulfanylphenyl)propan-1-ol.

Molecular Properties

Compound Name3-amino-1-(2-fluoro-5-octylsulfanylphenyl)propan-1-ol
PubChem CID143954737
Molecular FormulaC17H28FNOS
Molecular Weight313.48 g/mol
Exact Mass313.19
IUPAC Name3-amino-1-(2-fluoro-5-octylsulfanylphenyl)propan-1-ol
SMILESCCCCCCCCSc1ccc(F)c(C(O)CCN)c1
InChIInChI=1S/C17H28FNOS/c1-2-3-4-5-6-7-12-21-14-8-9-16(18)15(13-14)17(20)10-11-19/h8-9,13,17,20H,2-7,10-12,19H2,1H3
InChIKeyFLMNEUOIHTWTGP-UHFFFAOYSA-N
XLogP4.66
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.48
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-amino-1-(2-fluoro-5-octylsulfanylphenyl)propan-1-ol 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 3-amino-1-(2-fluoro-5-octylsulfanylphenyl)propan-1-ol?
The IUPAC name of 3-amino-1-(2-fluoro-5-octylsulfanylphenyl)propan-1-ol (CID 143954737) is 3-amino-1-(2-fluoro-5-octylsulfanylphenyl)propan-1-ol.
What is the SMILES notation for 3-amino-1-(2-fluoro-5-octylsulfanylphenyl)propan-1-ol?
The canonical SMILES for 3-amino-1-(2-fluoro-5-octylsulfanylphenyl)propan-1-ol is CCCCCCCCSc1ccc(F)c(C(O)CCN)c1.
What is the InChIKey of 3-amino-1-(2-fluoro-5-octylsulfanylphenyl)propan-1-ol?
The InChIKey is FLMNEUOIHTWTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FNOS/c1-2-3-4-5-6-7-12-21-14-8-9-16(18)15(13-14)17(20)10-11-19/h8-9,13,17,20H,2-7,10-12,19H2,1H3.
What are the key properties of 3-amino-1-(2-fluoro-5-octylsulfanylphenyl)propan-1-ol?
3-amino-1-(2-fluoro-5-octylsulfanylphenyl)propan-1-ol has a molecular weight of 313.48 g/mol, XLogP of 4.66, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2-fluoro-5-octylsulfanylphenyl)propan-1-ol is sourced from PubChem (CID 143954737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).