3-[2-[(5-fluoro-2-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol

C12H17FN2O3S — CID 106310077

IUPAC3-[2-[(5-fluoro-2-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol
SMILESO=[N+]([O-])c1ccc(F)cc1CNCCSCCCO
InChIInChI=1S/C12H17FN2O3S/c13-11-2-3-12(15(17)18)10(8-11)9-14-4-7-19-6-1-5-16/h2-3,8,14,16H,1,4-7,9H2
InChIKeySAKTZVSQDOUIBE-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.94
Rot. Bonds9

About 3-[2-[(5-fluoro-2-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol

3-[2-[(5-fluoro-2-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol (PubChem CID 106310077) has the molecular formula C12H17FN2O3S and a molecular weight of 288.34 g/mol. Its IUPAC name is 3-[2-[(5-fluoro-2-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[(5-fluoro-2-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol
PubChem CID106310077
Molecular FormulaC12H17FN2O3S
Molecular Weight288.34 g/mol
Exact Mass288.09
IUPAC Name3-[2-[(5-fluoro-2-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol
SMILESO=[N+]([O-])c1ccc(F)cc1CNCCSCCCO
InChIInChI=1S/C12H17FN2O3S/c13-11-2-3-12(15(17)18)10(8-11)9-14-4-7-19-6-1-5-16/h2-3,8,14,16H,1,4-7,9H2
InChIKeySAKTZVSQDOUIBE-UHFFFAOYSA-N
XLogP1.94
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[2-[(5-fluoro-2-nitrophenyl)methylamino]ethylsulfanyl]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

Related Compounds

N'-[(5-fluoro-2-nitrophenyl)methyl]propane-1,3-diamine
CID 62275208
N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 43443488
N-[(2,5-difluorophenyl)methyl]-1-(5-fluoro-2-nitrophenyl)methanamine
CID 63796050
N-[(5-fluoro-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 43443500
3-[2-[(4-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol
CID 103649131
N-[(5-fluoro-2-nitrophenyl)methyl]-1-phenylmethanamine
CID 43443505
3-[2-[(2-chloro-6-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol
CID 106310121
N-[(5-fluoro-2-nitrophenyl)methyl]-1-(3-fluorophenyl)methanamine
CID 43443606
3-[(5-fluoro-2-nitrophenyl)methylamino]-4-methylpentan-1-ol
CID 104892104
1-cyclopropyl-2-[(5-fluoro-2-nitrophenyl)methylamino]ethanol
CID 63296533
[1-[[(5-fluoro-2-nitrophenyl)methylamino]methyl]cyclohexyl]methanol
CID 103966376
4-fluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline
CID 43443560

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-fluoro-2-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-[(5-fluoro-2-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol (CID 106310077) is 3-[2-[(5-fluoro-2-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-[(5-fluoro-2-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-[(5-fluoro-2-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol is O=[N+]([O-])c1ccc(F)cc1CNCCSCCCO.
What is the InChIKey of 3-[2-[(5-fluoro-2-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol?
The InChIKey is SAKTZVSQDOUIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3S/c13-11-2-3-12(15(17)18)10(8-11)9-14-4-7-19-6-1-5-16/h2-3,8,14,16H,1,4-7,9H2.
What are the key properties of 3-[2-[(5-fluoro-2-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol?
3-[2-[(5-fluoro-2-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol has a molecular weight of 288.34 g/mol, XLogP of 1.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-fluoro-2-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 106310077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).