N-[2-(bromoamino)butan-2-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C6H9BrF6N2O4S2 — CID 126606293

IUPACN-[2-(bromoamino)butan-2-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCC(C)(NBr)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H9BrF6N2O4S2/c1-3-4(2,14-7)15(20(16,17)5(8,9)10)21(18,19)6(11,12)13/h14H,3H2,1-2H3
InChIKeyYCQUKYDELVYXKZ-UHFFFAOYSA-N
MW431.17 g/mol
LogP2.01
Rot. Bonds5

About N-[2-(bromoamino)butan-2-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

N-[2-(bromoamino)butan-2-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 126606293) has the molecular formula C6H9BrF6N2O4S2 and a molecular weight of 431.17 g/mol. Its IUPAC name is N-[2-(bromoamino)butan-2-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-(bromoamino)butan-2-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID126606293
Molecular FormulaC6H9BrF6N2O4S2
Molecular Weight431.17 g/mol
Exact Mass429.91
IUPAC NameN-[2-(bromoamino)butan-2-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCC(C)(NBr)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H9BrF6N2O4S2/c1-3-4(2,14-7)15(20(16,17)5(8,9)10)21(18,19)6(11,12)13/h14H,3H2,1-2H3
InChIKeyYCQUKYDELVYXKZ-UHFFFAOYSA-N
XLogP2.01
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.17
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(bromoamino)butan-2-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of N-[2-(bromoamino)butan-2-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 126606293) is N-[2-(bromoamino)butan-2-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for N-[2-(bromoamino)butan-2-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for N-[2-(bromoamino)butan-2-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is CCC(C)(NBr)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[2-(bromoamino)butan-2-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is YCQUKYDELVYXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrF6N2O4S2/c1-3-4(2,14-7)15(20(16,17)5(8,9)10)21(18,19)6(11,12)13/h14H,3H2,1-2H3.
What are the key properties of N-[2-(bromoamino)butan-2-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
N-[2-(bromoamino)butan-2-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 431.17 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(bromoamino)butan-2-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 126606293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).