3-(tert-butylsulfonylmethyl)-5-fluoroaniline

C11H16FNO2S — CID 112648313

IUPAC3-(tert-butylsulfonylmethyl)-5-fluoroaniline
SMILESCC(C)(C)S(=O)(=O)Cc1cc(N)cc(F)c1
InChIInChI=1S/C11H16FNO2S/c1-11(2,3)16(14,15)7-8-4-9(12)6-10(13)5-8/h4-6H,7,13H2,1-3H3
InChIKeyBVKXZAMFLMBPNU-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.12
Rot. Bonds2

About 3-(tert-butylsulfonylmethyl)-5-fluoroaniline

3-(tert-butylsulfonylmethyl)-5-fluoroaniline (PubChem CID 112648313) has the molecular formula C11H16FNO2S and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-(tert-butylsulfonylmethyl)-5-fluoroaniline.

Molecular Properties

Compound Name3-(tert-butylsulfonylmethyl)-5-fluoroaniline
PubChem CID112648313
Molecular FormulaC11H16FNO2S
Molecular Weight245.32 g/mol
Exact Mass245.09
IUPAC Name3-(tert-butylsulfonylmethyl)-5-fluoroaniline
SMILESCC(C)(C)S(=O)(=O)Cc1cc(N)cc(F)c1
InChIInChI=1S/C11H16FNO2S/c1-11(2,3)16(14,15)7-8-4-9(12)6-10(13)5-8/h4-6H,7,13H2,1-3H3
InChIKeyBVKXZAMFLMBPNU-UHFFFAOYSA-N
XLogP2.12
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.12
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-(tert-butylsulfonylmethyl)-5-fluoroaniline?
The IUPAC name of 3-(tert-butylsulfonylmethyl)-5-fluoroaniline (CID 112648313) is 3-(tert-butylsulfonylmethyl)-5-fluoroaniline.
What is the SMILES notation for 3-(tert-butylsulfonylmethyl)-5-fluoroaniline?
The canonical SMILES for 3-(tert-butylsulfonylmethyl)-5-fluoroaniline is CC(C)(C)S(=O)(=O)Cc1cc(N)cc(F)c1.
What is the InChIKey of 3-(tert-butylsulfonylmethyl)-5-fluoroaniline?
The InChIKey is BVKXZAMFLMBPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNO2S/c1-11(2,3)16(14,15)7-8-4-9(12)6-10(13)5-8/h4-6H,7,13H2,1-3H3.
What are the key properties of 3-(tert-butylsulfonylmethyl)-5-fluoroaniline?
3-(tert-butylsulfonylmethyl)-5-fluoroaniline has a molecular weight of 245.32 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylsulfonylmethyl)-5-fluoroaniline is sourced from PubChem (CID 112648313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).