1-bromo-N-methyl-N-(3,3,3-trifluoropropyl)methanesulfonamide

C5H9BrF3NO2S — CID 83086591

IUPAC1-bromo-N-methyl-N-(3,3,3-trifluoropropyl)methanesulfonamide
SMILESCN(CCC(F)(F)F)S(=O)(=O)CBr
InChIInChI=1S/C5H9BrF3NO2S/c1-10(13(11,12)4-6)3-2-5(7,8)9/h2-4H2,1H3
InChIKeyISCGJNCARXUKDM-UHFFFAOYSA-N
MW284.10 g/mol
LogP1.55
Rot. Bonds4

About 1-bromo-N-methyl-N-(3,3,3-trifluoropropyl)methanesulfonamide

1-bromo-N-methyl-N-(3,3,3-trifluoropropyl)methanesulfonamide (PubChem CID 83086591) has the molecular formula C5H9BrF3NO2S and a molecular weight of 284.10 g/mol. Its IUPAC name is 1-bromo-N-methyl-N-(3,3,3-trifluoropropyl)methanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-methyl-N-(3,3,3-trifluoropropyl)methanesulfonamide
PubChem CID83086591
Molecular FormulaC5H9BrF3NO2S
Molecular Weight284.10 g/mol
Exact Mass282.95
IUPAC Name1-bromo-N-methyl-N-(3,3,3-trifluoropropyl)methanesulfonamide
SMILESCN(CCC(F)(F)F)S(=O)(=O)CBr
InChIInChI=1S/C5H9BrF3NO2S/c1-10(13(11,12)4-6)3-2-5(7,8)9/h2-4H2,1H3
InChIKeyISCGJNCARXUKDM-UHFFFAOYSA-N
XLogP1.55
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.10
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-methyl-N-(3,3,3-trifluoropropyl)methanesulfonamide?
The IUPAC name of 1-bromo-N-methyl-N-(3,3,3-trifluoropropyl)methanesulfonamide (CID 83086591) is 1-bromo-N-methyl-N-(3,3,3-trifluoropropyl)methanesulfonamide.
What is the SMILES notation for 1-bromo-N-methyl-N-(3,3,3-trifluoropropyl)methanesulfonamide?
The canonical SMILES for 1-bromo-N-methyl-N-(3,3,3-trifluoropropyl)methanesulfonamide is CN(CCC(F)(F)F)S(=O)(=O)CBr.
What is the InChIKey of 1-bromo-N-methyl-N-(3,3,3-trifluoropropyl)methanesulfonamide?
The InChIKey is ISCGJNCARXUKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BrF3NO2S/c1-10(13(11,12)4-6)3-2-5(7,8)9/h2-4H2,1H3.
What are the key properties of 1-bromo-N-methyl-N-(3,3,3-trifluoropropyl)methanesulfonamide?
1-bromo-N-methyl-N-(3,3,3-trifluoropropyl)methanesulfonamide has a molecular weight of 284.10 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-methyl-N-(3,3,3-trifluoropropyl)methanesulfonamide is sourced from PubChem (CID 83086591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).