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

C4H7BrF3NO2S — CID 83086895

IUPAC1-bromo-N-(3,3,3-trifluoropropyl)methanesulfonamide
SMILESO=S(=O)(CBr)NCCC(F)(F)F
InChIInChI=1S/C4H7BrF3NO2S/c5-3-12(10,11)9-2-1-4(6,7)8/h9H,1-3H2
InChIKeyFLCNOKAYHUUBQW-UHFFFAOYSA-N
MW270.07 g/mol
LogP1.21
Rot. Bonds4

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

1-bromo-N-(3,3,3-trifluoropropyl)methanesulfonamide (PubChem CID 83086895) has the molecular formula C4H7BrF3NO2S and a molecular weight of 270.07 g/mol. Its IUPAC name is 1-bromo-N-(3,3,3-trifluoropropyl)methanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-(3,3,3-trifluoropropyl)methanesulfonamide
PubChem CID83086895
Molecular FormulaC4H7BrF3NO2S
Molecular Weight270.07 g/mol
Exact Mass268.93
IUPAC Name1-bromo-N-(3,3,3-trifluoropropyl)methanesulfonamide
SMILESO=S(=O)(CBr)NCCC(F)(F)F
InChIInChI=1S/C4H7BrF3NO2S/c5-3-12(10,11)9-2-1-4(6,7)8/h9H,1-3H2
InChIKeyFLCNOKAYHUUBQW-UHFFFAOYSA-N
XLogP1.21
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.07
LogP ≤ 51.21
H-Bond Donors ≤ 51
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-(3,3,3-trifluoropropyl)methanesulfonamide?
The IUPAC name of 1-bromo-N-(3,3,3-trifluoropropyl)methanesulfonamide (CID 83086895) is 1-bromo-N-(3,3,3-trifluoropropyl)methanesulfonamide.
What is the SMILES notation for 1-bromo-N-(3,3,3-trifluoropropyl)methanesulfonamide?
The canonical SMILES for 1-bromo-N-(3,3,3-trifluoropropyl)methanesulfonamide is O=S(=O)(CBr)NCCC(F)(F)F.
What is the InChIKey of 1-bromo-N-(3,3,3-trifluoropropyl)methanesulfonamide?
The InChIKey is FLCNOKAYHUUBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7BrF3NO2S/c5-3-12(10,11)9-2-1-4(6,7)8/h9H,1-3H2.
What are the key properties of 1-bromo-N-(3,3,3-trifluoropropyl)methanesulfonamide?
1-bromo-N-(3,3,3-trifluoropropyl)methanesulfonamide has a molecular weight of 270.07 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-(3,3,3-trifluoropropyl)methanesulfonamide is sourced from PubChem (CID 83086895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).