N-[(3-fluorophenyl)methyl]-2-propan-2-ylsulfonylethanamine

C12H18FNO2S — CID 106723148

IUPACN-[(3-fluorophenyl)methyl]-2-propan-2-ylsulfonylethanamine
SMILESCC(C)S(=O)(=O)CCNCc1cccc(F)c1
InChIInChI=1S/C12H18FNO2S/c1-10(2)17(15,16)7-6-14-9-11-4-3-5-12(13)8-11/h3-5,8,10,14H,6-7,9H2,1-2H3
InChIKeyXFPYRZSCLHTBPB-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.74
Rot. Bonds6

About N-[(3-fluorophenyl)methyl]-2-propan-2-ylsulfonylethanamine

N-[(3-fluorophenyl)methyl]-2-propan-2-ylsulfonylethanamine (PubChem CID 106723148) has the molecular formula C12H18FNO2S and a molecular weight of 259.35 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-2-propan-2-ylsulfonylethanamine.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-2-propan-2-ylsulfonylethanamine
PubChem CID106723148
Molecular FormulaC12H18FNO2S
Molecular Weight259.35 g/mol
Exact Mass259.10
IUPAC NameN-[(3-fluorophenyl)methyl]-2-propan-2-ylsulfonylethanamine
SMILESCC(C)S(=O)(=O)CCNCc1cccc(F)c1
InChIInChI=1S/C12H18FNO2S/c1-10(2)17(15,16)7-6-14-9-11-4-3-5-12(13)8-11/h3-5,8,10,14H,6-7,9H2,1-2H3
InChIKeyXFPYRZSCLHTBPB-UHFFFAOYSA-N
XLogP1.74
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-methylphenyl)methyl]-2-propan-2-ylsulfonylethanamine
CID 106723290
[3-[(2-propan-2-ylsulfonylethylamino)methyl]phenyl]methanol
CID 107230378
(2R)-4-[(3-fluorophenyl)methylamino]butan-2-ol
CID 96500370
1-[2-(bromomethyl)-4-propan-2-ylsulfonylbutyl]-3-fluorobenzene
CID 106734626
N-[(3-fluorophenyl)methyl]-2-propan-2-yloxyethanamine
CID 60977027
N-[(3-fluorophenyl)methyl]-3-methylsulfinylbutan-1-amine
CID 115711826
N-[(3-fluorophenyl)methyl]-2-methylsulfanylpropan-1-amine
CID 115757618
1-N-[(3-fluorophenyl)methyl]pentane-1,4-diamine
CID 115203879
3-[[(3-fluorophenyl)methylamino]methyl]-N-propan-2-ylbenzenesulfonamide
CID 47620145
2-[(3-fluorophenyl)methylamino]ethanol
CID 10866749
N-[(3-fluorophenyl)methyl]but-3-yn-1-amine
CID 63656043
1-ethylsulfonyl-N-[(3-fluorophenyl)methyl]propan-2-amine
CID 115626138

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-2-propan-2-ylsulfonylethanamine?
The IUPAC name of N-[(3-fluorophenyl)methyl]-2-propan-2-ylsulfonylethanamine (CID 106723148) is N-[(3-fluorophenyl)methyl]-2-propan-2-ylsulfonylethanamine.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-2-propan-2-ylsulfonylethanamine?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-2-propan-2-ylsulfonylethanamine is CC(C)S(=O)(=O)CCNCc1cccc(F)c1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-2-propan-2-ylsulfonylethanamine?
The InChIKey is XFPYRZSCLHTBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO2S/c1-10(2)17(15,16)7-6-14-9-11-4-3-5-12(13)8-11/h3-5,8,10,14H,6-7,9H2,1-2H3.
What are the key properties of N-[(3-fluorophenyl)methyl]-2-propan-2-ylsulfonylethanamine?
N-[(3-fluorophenyl)methyl]-2-propan-2-ylsulfonylethanamine has a molecular weight of 259.35 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-2-propan-2-ylsulfonylethanamine is sourced from PubChem (CID 106723148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).