N-fluoro-3-(propylsulfonylmethyl)aniline

C10H14FNO2S — CID 144607516

IUPACN-fluoro-3-(propylsulfonylmethyl)aniline
SMILESCCCS(=O)(=O)Cc1cccc(NF)c1
InChIInChI=1S/C10H14FNO2S/c1-2-6-15(13,14)8-9-4-3-5-10(7-9)12-11/h3-5,7,12H,2,6,8H2,1H3
InChIKeyXXDVFCZIMYFUDX-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.31
Rot. Bonds5

About N-fluoro-3-(propylsulfonylmethyl)aniline

N-fluoro-3-(propylsulfonylmethyl)aniline (PubChem CID 144607516) has the molecular formula C10H14FNO2S and a molecular weight of 231.29 g/mol. Its IUPAC name is N-fluoro-3-(propylsulfonylmethyl)aniline.

Molecular Properties

Compound NameN-fluoro-3-(propylsulfonylmethyl)aniline
PubChem CID144607516
Molecular FormulaC10H14FNO2S
Molecular Weight231.29 g/mol
Exact Mass231.07
IUPAC NameN-fluoro-3-(propylsulfonylmethyl)aniline
SMILESCCCS(=O)(=O)Cc1cccc(NF)c1
InChIInChI=1S/C10H14FNO2S/c1-2-6-15(13,14)8-9-4-3-5-10(7-9)12-11/h3-5,7,12H,2,6,8H2,1H3
InChIKeyXXDVFCZIMYFUDX-UHFFFAOYSA-N
XLogP2.31
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-fluoro-3-(propylsulfonylmethyl)aniline?
The IUPAC name of N-fluoro-3-(propylsulfonylmethyl)aniline (CID 144607516) is N-fluoro-3-(propylsulfonylmethyl)aniline.
What is the SMILES notation for N-fluoro-3-(propylsulfonylmethyl)aniline?
The canonical SMILES for N-fluoro-3-(propylsulfonylmethyl)aniline is CCCS(=O)(=O)Cc1cccc(NF)c1.
What is the InChIKey of N-fluoro-3-(propylsulfonylmethyl)aniline?
The InChIKey is XXDVFCZIMYFUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FNO2S/c1-2-6-15(13,14)8-9-4-3-5-10(7-9)12-11/h3-5,7,12H,2,6,8H2,1H3.
What are the key properties of N-fluoro-3-(propylsulfonylmethyl)aniline?
N-fluoro-3-(propylsulfonylmethyl)aniline has a molecular weight of 231.29 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-fluoro-3-(propylsulfonylmethyl)aniline is sourced from PubChem (CID 144607516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).