N-tert-butyl-N-[3-(fluoromethyl)-4,4-dimethylpentyl]methanesulfonamide

C13H28FNO2S — CID 88980747

IUPACN-tert-butyl-N-[3-(fluoromethyl)-4,4-dimethylpentyl]methanesulfonamide
SMILESCC(C)(C)C(CF)CCN(C(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C13H28FNO2S/c1-12(2,3)11(10-14)8-9-15(13(4,5)6)18(7,16)17/h11H,8-10H2,1-7H3
InChIKeyFPFKBGNQVHFHMD-UHFFFAOYSA-N
MW281.44 g/mol
LogP3.07
Rot. Bonds5

About N-tert-butyl-N-[3-(fluoromethyl)-4,4-dimethylpentyl]methanesulfonamide

N-tert-butyl-N-[3-(fluoromethyl)-4,4-dimethylpentyl]methanesulfonamide (PubChem CID 88980747) has the molecular formula C13H28FNO2S and a molecular weight of 281.44 g/mol. Its IUPAC name is N-tert-butyl-N-[3-(fluoromethyl)-4,4-dimethylpentyl]methanesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-N-[3-(fluoromethyl)-4,4-dimethylpentyl]methanesulfonamide
PubChem CID88980747
Molecular FormulaC13H28FNO2S
Molecular Weight281.44 g/mol
Exact Mass281.18
IUPAC NameN-tert-butyl-N-[3-(fluoromethyl)-4,4-dimethylpentyl]methanesulfonamide
SMILESCC(C)(C)C(CF)CCN(C(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C13H28FNO2S/c1-12(2,3)11(10-14)8-9-15(13(4,5)6)18(7,16)17/h11H,8-10H2,1-7H3
InChIKeyFPFKBGNQVHFHMD-UHFFFAOYSA-N
XLogP3.07
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[3-(fluoromethyl)-4,4-dimethylpentyl]methanesulfonamide?
The IUPAC name of N-tert-butyl-N-[3-(fluoromethyl)-4,4-dimethylpentyl]methanesulfonamide (CID 88980747) is N-tert-butyl-N-[3-(fluoromethyl)-4,4-dimethylpentyl]methanesulfonamide.
What is the SMILES notation for N-tert-butyl-N-[3-(fluoromethyl)-4,4-dimethylpentyl]methanesulfonamide?
The canonical SMILES for N-tert-butyl-N-[3-(fluoromethyl)-4,4-dimethylpentyl]methanesulfonamide is CC(C)(C)C(CF)CCN(C(C)(C)C)S(C)(=O)=O.
What is the InChIKey of N-tert-butyl-N-[3-(fluoromethyl)-4,4-dimethylpentyl]methanesulfonamide?
The InChIKey is FPFKBGNQVHFHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28FNO2S/c1-12(2,3)11(10-14)8-9-15(13(4,5)6)18(7,16)17/h11H,8-10H2,1-7H3.
What are the key properties of N-tert-butyl-N-[3-(fluoromethyl)-4,4-dimethylpentyl]methanesulfonamide?
N-tert-butyl-N-[3-(fluoromethyl)-4,4-dimethylpentyl]methanesulfonamide has a molecular weight of 281.44 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[3-(fluoromethyl)-4,4-dimethylpentyl]methanesulfonamide is sourced from PubChem (CID 88980747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).