N-tert-butyl-2-fluoro-4-methylsulfonylbutan-1-amine

C9H20FNO2S — CID 107446836

IUPACN-tert-butyl-2-fluoro-4-methylsulfonylbutan-1-amine
SMILESCC(C)(C)NCC(F)CCS(C)(=O)=O
InChIInChI=1S/C9H20FNO2S/c1-9(2,3)11-7-8(10)5-6-14(4,12)13/h8,11H,5-7H2,1-4H3
InChIKeyXEWZAMSLGJZRMV-UHFFFAOYSA-N
MW225.33 g/mol
LogP1.15
Rot. Bonds5

About N-tert-butyl-2-fluoro-4-methylsulfonylbutan-1-amine

N-tert-butyl-2-fluoro-4-methylsulfonylbutan-1-amine (PubChem CID 107446836) has the molecular formula C9H20FNO2S and a molecular weight of 225.33 g/mol. Its IUPAC name is N-tert-butyl-2-fluoro-4-methylsulfonylbutan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-2-fluoro-4-methylsulfonylbutan-1-amine
PubChem CID107446836
Molecular FormulaC9H20FNO2S
Molecular Weight225.33 g/mol
Exact Mass225.12
IUPAC NameN-tert-butyl-2-fluoro-4-methylsulfonylbutan-1-amine
SMILESCC(C)(C)NCC(F)CCS(C)(=O)=O
InChIInChI=1S/C9H20FNO2S/c1-9(2,3)11-7-8(10)5-6-14(4,12)13/h8,11H,5-7H2,1-4H3
InChIKeyXEWZAMSLGJZRMV-UHFFFAOYSA-N
XLogP1.15
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-fluoro-4-methylsulfonylbutan-1-amine?
The IUPAC name of N-tert-butyl-2-fluoro-4-methylsulfonylbutan-1-amine (CID 107446836) is N-tert-butyl-2-fluoro-4-methylsulfonylbutan-1-amine.
What is the SMILES notation for N-tert-butyl-2-fluoro-4-methylsulfonylbutan-1-amine?
The canonical SMILES for N-tert-butyl-2-fluoro-4-methylsulfonylbutan-1-amine is CC(C)(C)NCC(F)CCS(C)(=O)=O.
What is the InChIKey of N-tert-butyl-2-fluoro-4-methylsulfonylbutan-1-amine?
The InChIKey is XEWZAMSLGJZRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20FNO2S/c1-9(2,3)11-7-8(10)5-6-14(4,12)13/h8,11H,5-7H2,1-4H3.
What are the key properties of N-tert-butyl-2-fluoro-4-methylsulfonylbutan-1-amine?
N-tert-butyl-2-fluoro-4-methylsulfonylbutan-1-amine has a molecular weight of 225.33 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-fluoro-4-methylsulfonylbutan-1-amine is sourced from PubChem (CID 107446836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).