4-(2-butoxyethylsulfonyl)-3-fluoroaniline

C12H18FNO3S — CID 81191685

IUPAC4-(2-butoxyethylsulfonyl)-3-fluoroaniline
SMILESCCCCOCCS(=O)(=O)c1ccc(N)cc1F
InChIInChI=1S/C12H18FNO3S/c1-2-3-6-17-7-8-18(15,16)12-5-4-10(14)9-11(12)13/h4-5,9H,2-3,6-8,14H2,1H3
InChIKeyKFGXSNYTNRBJDE-UHFFFAOYSA-N
MW275.34 g/mol
LogP2.00
Rot. Bonds7

About 4-(2-butoxyethylsulfonyl)-3-fluoroaniline

4-(2-butoxyethylsulfonyl)-3-fluoroaniline (PubChem CID 81191685) has the molecular formula C12H18FNO3S and a molecular weight of 275.34 g/mol. Its IUPAC name is 4-(2-butoxyethylsulfonyl)-3-fluoroaniline.

Molecular Properties

Compound Name4-(2-butoxyethylsulfonyl)-3-fluoroaniline
PubChem CID81191685
Molecular FormulaC12H18FNO3S
Molecular Weight275.34 g/mol
Exact Mass275.10
IUPAC Name4-(2-butoxyethylsulfonyl)-3-fluoroaniline
SMILESCCCCOCCS(=O)(=O)c1ccc(N)cc1F
InChIInChI=1S/C12H18FNO3S/c1-2-3-6-17-7-8-18(15,16)12-5-4-10(14)9-11(12)13/h4-5,9H,2-3,6-8,14H2,1H3
InChIKeyKFGXSNYTNRBJDE-UHFFFAOYSA-N
XLogP2.00
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(2-butoxyethylsulfonyl)aniline
CID 82834213
4-(2-butoxyethylsulfonyl)-3-methylaniline
CID 81192649
3-fluoro-4-hexylsulfonylaniline
CID 81191687
2-(2-butoxyethylsulfonyl)-5-methylaniline
CID 81191854
4-(2-butoxyethylsulfonyl)-2-fluoroaniline
CID 81187538
2-(2-butoxyethylsulfonyl)-5-(trifluoromethyl)aniline
CID 81175071
3-chloro-4-(2-propoxyethylsulfonyl)aniline
CID 106460007
4-(2-ethoxyethylsulfonyl)-3-methylaniline
CID 81192495
2,6-dibromo-4-(2-butoxyethylsulfonyl)aniline
CID 71318192
4-(4-amino-2-fluorophenyl)sulfonyl-N,N-dimethylbutanamide
CID 81192561
3-methyl-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81192362
4-bromo-N-(2-butoxyethyl)-2-fluorobenzenesulfonamide
CID 116528205

Frequently Asked Questions

What is the IUPAC name of 4-(2-butoxyethylsulfonyl)-3-fluoroaniline?
The IUPAC name of 4-(2-butoxyethylsulfonyl)-3-fluoroaniline (CID 81191685) is 4-(2-butoxyethylsulfonyl)-3-fluoroaniline.
What is the SMILES notation for 4-(2-butoxyethylsulfonyl)-3-fluoroaniline?
The canonical SMILES for 4-(2-butoxyethylsulfonyl)-3-fluoroaniline is CCCCOCCS(=O)(=O)c1ccc(N)cc1F.
What is the InChIKey of 4-(2-butoxyethylsulfonyl)-3-fluoroaniline?
The InChIKey is KFGXSNYTNRBJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO3S/c1-2-3-6-17-7-8-18(15,16)12-5-4-10(14)9-11(12)13/h4-5,9H,2-3,6-8,14H2,1H3.
What are the key properties of 4-(2-butoxyethylsulfonyl)-3-fluoroaniline?
4-(2-butoxyethylsulfonyl)-3-fluoroaniline has a molecular weight of 275.34 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-butoxyethylsulfonyl)-3-fluoroaniline is sourced from PubChem (CID 81191685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).