3-fluoro-4-(3-methylbutan-2-ylsulfonylmethyl)aniline

C12H18FNO2S — CID 107751556

IUPAC3-fluoro-4-(3-methylbutan-2-ylsulfonylmethyl)aniline
SMILESCC(C)C(C)S(=O)(=O)Cc1ccc(N)cc1F
InChIInChI=1S/C12H18FNO2S/c1-8(2)9(3)17(15,16)7-10-4-5-11(14)6-12(10)13/h4-6,8-9H,7,14H2,1-3H3
InChIKeyNFFHRDHYEBBWDK-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.37
Rot. Bonds4

About 3-fluoro-4-(3-methylbutan-2-ylsulfonylmethyl)aniline

3-fluoro-4-(3-methylbutan-2-ylsulfonylmethyl)aniline (PubChem CID 107751556) has the molecular formula C12H18FNO2S and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-fluoro-4-(3-methylbutan-2-ylsulfonylmethyl)aniline.

Molecular Properties

Compound Name3-fluoro-4-(3-methylbutan-2-ylsulfonylmethyl)aniline
PubChem CID107751556
Molecular FormulaC12H18FNO2S
Molecular Weight259.35 g/mol
Exact Mass259.10
IUPAC Name3-fluoro-4-(3-methylbutan-2-ylsulfonylmethyl)aniline
SMILESCC(C)C(C)S(=O)(=O)Cc1ccc(N)cc1F
InChIInChI=1S/C12H18FNO2S/c1-8(2)9(3)17(15,16)7-10-4-5-11(14)6-12(10)13/h4-6,8-9H,7,14H2,1-3H3
InChIKeyNFFHRDHYEBBWDK-UHFFFAOYSA-N
XLogP2.37
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(3-methylbutan-2-ylsulfonylmethyl)aniline?
The IUPAC name of 3-fluoro-4-(3-methylbutan-2-ylsulfonylmethyl)aniline (CID 107751556) is 3-fluoro-4-(3-methylbutan-2-ylsulfonylmethyl)aniline.
What is the SMILES notation for 3-fluoro-4-(3-methylbutan-2-ylsulfonylmethyl)aniline?
The canonical SMILES for 3-fluoro-4-(3-methylbutan-2-ylsulfonylmethyl)aniline is CC(C)C(C)S(=O)(=O)Cc1ccc(N)cc1F.
What is the InChIKey of 3-fluoro-4-(3-methylbutan-2-ylsulfonylmethyl)aniline?
The InChIKey is NFFHRDHYEBBWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO2S/c1-8(2)9(3)17(15,16)7-10-4-5-11(14)6-12(10)13/h4-6,8-9H,7,14H2,1-3H3.
What are the key properties of 3-fluoro-4-(3-methylbutan-2-ylsulfonylmethyl)aniline?
3-fluoro-4-(3-methylbutan-2-ylsulfonylmethyl)aniline has a molecular weight of 259.35 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(3-methylbutan-2-ylsulfonylmethyl)aniline is sourced from PubChem (CID 107751556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).