N-[3-(bromoamino)pentan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C7H11BrF6N2O4S2 — CID 126608059

IUPACN-[3-(bromoamino)pentan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCC(CC)(NBr)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H11BrF6N2O4S2/c1-3-5(4-2,15-8)16(21(17,18)6(9,10)11)22(19,20)7(12,13)14/h15H,3-4H2,1-2H3
InChIKeyHWFNNOXJESPZHN-UHFFFAOYSA-N
MW445.20 g/mol
LogP2.40
Rot. Bonds6

About N-[3-(bromoamino)pentan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

N-[3-(bromoamino)pentan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 126608059) has the molecular formula C7H11BrF6N2O4S2 and a molecular weight of 445.20 g/mol. Its IUPAC name is N-[3-(bromoamino)pentan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound NameN-[3-(bromoamino)pentan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID126608059
Molecular FormulaC7H11BrF6N2O4S2
Molecular Weight445.20 g/mol
Exact Mass443.92
IUPAC NameN-[3-(bromoamino)pentan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCC(CC)(NBr)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H11BrF6N2O4S2/c1-3-5(4-2,15-8)16(21(17,18)6(9,10)11)22(19,20)7(12,13)14/h15H,3-4H2,1-2H3
InChIKeyHWFNNOXJESPZHN-UHFFFAOYSA-N
XLogP2.40
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.20
LogP ≤ 52.40
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-[3-(bromoamino)pentan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of N-[3-(bromoamino)pentan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 126608059) is N-[3-(bromoamino)pentan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for N-[3-(bromoamino)pentan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for N-[3-(bromoamino)pentan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is CCC(CC)(NBr)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[3-(bromoamino)pentan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is HWFNNOXJESPZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrF6N2O4S2/c1-3-5(4-2,15-8)16(21(17,18)6(9,10)11)22(19,20)7(12,13)14/h15H,3-4H2,1-2H3.
What are the key properties of N-[3-(bromoamino)pentan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
N-[3-(bromoamino)pentan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 445.20 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(bromoamino)pentan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 126608059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).