N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-2-methylprop-2-en-1-amine

C13H18FNO2S — CID 84598631

IUPACN-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-2-methylprop-2-en-1-amine
SMILESC=C(C)CNC(C)c1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C13H18FNO2S/c1-9(2)8-15-10(3)11-5-6-13(12(14)7-11)18(4,16)17/h5-7,10,15H,1,8H2,2-4H3
InChIKeyRYZCPFLVCXZJAA-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.46
Rot. Bonds5

About N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-2-methylprop-2-en-1-amine

N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-2-methylprop-2-en-1-amine (PubChem CID 84598631) has the molecular formula C13H18FNO2S and a molecular weight of 271.36 g/mol. Its IUPAC name is N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-2-methylprop-2-en-1-amine.

Molecular Properties

Compound NameN-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-2-methylprop-2-en-1-amine
PubChem CID84598631
Molecular FormulaC13H18FNO2S
Molecular Weight271.36 g/mol
Exact Mass271.10
IUPAC NameN-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-2-methylprop-2-en-1-amine
SMILESC=C(C)CNC(C)c1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C13H18FNO2S/c1-9(2)8-15-10(3)11-5-6-13(12(14)7-11)18(4,16)17/h5-7,10,15H,1,8H2,2-4H3
InChIKeyRYZCPFLVCXZJAA-UHFFFAOYSA-N
XLogP2.46
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-2-methylprop-2-en-1-amine?
The IUPAC name of N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-2-methylprop-2-en-1-amine (CID 84598631) is N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-2-methylprop-2-en-1-amine.
What is the SMILES notation for N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-2-methylprop-2-en-1-amine?
The canonical SMILES for N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-2-methylprop-2-en-1-amine is C=C(C)CNC(C)c1ccc(S(C)(=O)=O)c(F)c1.
What is the InChIKey of N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-2-methylprop-2-en-1-amine?
The InChIKey is RYZCPFLVCXZJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2S/c1-9(2)8-15-10(3)11-5-6-13(12(14)7-11)18(4,16)17/h5-7,10,15H,1,8H2,2-4H3.
What are the key properties of N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-2-methylprop-2-en-1-amine?
N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-2-methylprop-2-en-1-amine has a molecular weight of 271.36 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-2-methylprop-2-en-1-amine is sourced from PubChem (CID 84598631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).