N-[3-(bromomethyl)pentan-3-yl]-1,1-difluoromethanesulfonamide

C7H14BrF2NO2S — CID 114294068

IUPACN-[3-(bromomethyl)pentan-3-yl]-1,1-difluoromethanesulfonamide
SMILESCCC(CC)(CBr)NS(=O)(=O)C(F)F
InChIInChI=1S/C7H14BrF2NO2S/c1-3-7(4-2,5-8)11-14(12,13)6(9)10/h6,11H,3-5H2,1-2H3
InChIKeyMAOBMTRGTSKPAF-UHFFFAOYSA-N
MW294.16 g/mol
LogP2.08
Rot. Bonds6

About N-[3-(bromomethyl)pentan-3-yl]-1,1-difluoromethanesulfonamide

N-[3-(bromomethyl)pentan-3-yl]-1,1-difluoromethanesulfonamide (PubChem CID 114294068) has the molecular formula C7H14BrF2NO2S and a molecular weight of 294.16 g/mol. Its IUPAC name is N-[3-(bromomethyl)pentan-3-yl]-1,1-difluoromethanesulfonamide.

Molecular Properties

Compound NameN-[3-(bromomethyl)pentan-3-yl]-1,1-difluoromethanesulfonamide
PubChem CID114294068
Molecular FormulaC7H14BrF2NO2S
Molecular Weight294.16 g/mol
Exact Mass292.99
IUPAC NameN-[3-(bromomethyl)pentan-3-yl]-1,1-difluoromethanesulfonamide
SMILESCCC(CC)(CBr)NS(=O)(=O)C(F)F
InChIInChI=1S/C7H14BrF2NO2S/c1-3-7(4-2,5-8)11-14(12,13)6(9)10/h6,11H,3-5H2,1-2H3
InChIKeyMAOBMTRGTSKPAF-UHFFFAOYSA-N
XLogP2.08
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.16
LogP ≤ 52.08
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 N-[3-(bromomethyl)pentan-3-yl]-1,1-difluoromethanesulfonamide?
The IUPAC name of N-[3-(bromomethyl)pentan-3-yl]-1,1-difluoromethanesulfonamide (CID 114294068) is N-[3-(bromomethyl)pentan-3-yl]-1,1-difluoromethanesulfonamide.
What is the SMILES notation for N-[3-(bromomethyl)pentan-3-yl]-1,1-difluoromethanesulfonamide?
The canonical SMILES for N-[3-(bromomethyl)pentan-3-yl]-1,1-difluoromethanesulfonamide is CCC(CC)(CBr)NS(=O)(=O)C(F)F.
What is the InChIKey of N-[3-(bromomethyl)pentan-3-yl]-1,1-difluoromethanesulfonamide?
The InChIKey is MAOBMTRGTSKPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14BrF2NO2S/c1-3-7(4-2,5-8)11-14(12,13)6(9)10/h6,11H,3-5H2,1-2H3.
What are the key properties of N-[3-(bromomethyl)pentan-3-yl]-1,1-difluoromethanesulfonamide?
N-[3-(bromomethyl)pentan-3-yl]-1,1-difluoromethanesulfonamide has a molecular weight of 294.16 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(bromomethyl)pentan-3-yl]-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 114294068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).