4-fluoro-2-(4-methylpentylsulfonyl)aniline

C12H18FNO2S — CID 83163308

IUPAC4-fluoro-2-(4-methylpentylsulfonyl)aniline
SMILESCC(C)CCCS(=O)(=O)c1cc(F)ccc1N
InChIInChI=1S/C12H18FNO2S/c1-9(2)4-3-7-17(15,16)12-8-10(13)5-6-11(12)14/h5-6,8-9H,3-4,7,14H2,1-2H3
InChIKeyHZQXNHRPEBXPOL-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.62
Rot. Bonds5

About 4-fluoro-2-(4-methylpentylsulfonyl)aniline

4-fluoro-2-(4-methylpentylsulfonyl)aniline (PubChem CID 83163308) has the molecular formula C12H18FNO2S and a molecular weight of 259.35 g/mol. Its IUPAC name is 4-fluoro-2-(4-methylpentylsulfonyl)aniline.

Molecular Properties

Compound Name4-fluoro-2-(4-methylpentylsulfonyl)aniline
PubChem CID83163308
Molecular FormulaC12H18FNO2S
Molecular Weight259.35 g/mol
Exact Mass259.10
IUPAC Name4-fluoro-2-(4-methylpentylsulfonyl)aniline
SMILESCC(C)CCCS(=O)(=O)c1cc(F)ccc1N
InChIInChI=1S/C12H18FNO2S/c1-9(2)4-3-7-17(15,16)12-8-10(13)5-6-11(12)14/h5-6,8-9H,3-4,7,14H2,1-2H3
InChIKeyHZQXNHRPEBXPOL-UHFFFAOYSA-N
XLogP2.62
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2-amino-5-fluorophenyl)sulfonylpentanenitrile
CID 81183168
2-fluoro-4-(4-methylpentylsulfonyl)aniline
CID 83163544
1-(2-amino-5-fluorophenyl)sulfonyl-3-methylbutan-2-ol
CID 114250018
4-fluoro-2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81183092
4-fluoro-2-(2,2,2-trifluoroethylsulfonyl)aniline
CID 81183095
2-(2-amino-5-fluorophenyl)sulfonyl-N-methylacetamide
CID 81182916
2-amino-5-fluoro-N-hexan-2-ylbenzenesulfonamide
CID 62196910
2-amino-4-fluoro-N-(6-methylheptan-2-yl)benzenesulfonamide
CID 61108154
5-fluoro-2-(2-methylpropylsulfonyl)aniline
CID 81185051
2-(2-amino-5-fluorophenyl)sulfonylacetamide
CID 81182832
5-fluoro-2-octylsulfonylaniline
CID 81185523
3-methoxy-4-(4-methylpentylsulfonyl)aniline
CID 83163001

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(4-methylpentylsulfonyl)aniline?
The IUPAC name of 4-fluoro-2-(4-methylpentylsulfonyl)aniline (CID 83163308) is 4-fluoro-2-(4-methylpentylsulfonyl)aniline.
What is the SMILES notation for 4-fluoro-2-(4-methylpentylsulfonyl)aniline?
The canonical SMILES for 4-fluoro-2-(4-methylpentylsulfonyl)aniline is CC(C)CCCS(=O)(=O)c1cc(F)ccc1N.
What is the InChIKey of 4-fluoro-2-(4-methylpentylsulfonyl)aniline?
The InChIKey is HZQXNHRPEBXPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO2S/c1-9(2)4-3-7-17(15,16)12-8-10(13)5-6-11(12)14/h5-6,8-9H,3-4,7,14H2,1-2H3.
What are the key properties of 4-fluoro-2-(4-methylpentylsulfonyl)aniline?
4-fluoro-2-(4-methylpentylsulfonyl)aniline has a molecular weight of 259.35 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(4-methylpentylsulfonyl)aniline is sourced from PubChem (CID 83163308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).