N-[3-(dichloroamino)hexan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C8H12Cl2F6N2O4S2 — CID 154973216

IUPACN-[3-(dichloroamino)hexan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCC(CC)(N(Cl)Cl)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H12Cl2F6N2O4S2/c1-3-5-6(4-2,17(9)10)18(23(19,20)7(11,12)13)24(21,22)8(14,15)16/h3-5H2,1-2H3
InChIKeyUELVQKSQEAYPHO-UHFFFAOYSA-N
MW449.22 g/mol
LogP3.50
Rot. Bonds7

About N-[3-(dichloroamino)hexan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

N-[3-(dichloroamino)hexan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 154973216) has the molecular formula C8H12Cl2F6N2O4S2 and a molecular weight of 449.22 g/mol. Its IUPAC name is N-[3-(dichloroamino)hexan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound NameN-[3-(dichloroamino)hexan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID154973216
Molecular FormulaC8H12Cl2F6N2O4S2
Molecular Weight449.22 g/mol
Exact Mass447.95
IUPAC NameN-[3-(dichloroamino)hexan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCC(CC)(N(Cl)Cl)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H12Cl2F6N2O4S2/c1-3-5-6(4-2,17(9)10)18(23(19,20)7(11,12)13)24(21,22)8(14,15)16/h3-5H2,1-2H3
InChIKeyUELVQKSQEAYPHO-UHFFFAOYSA-N
XLogP3.50
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.22
LogP ≤ 53.50
H-Bond Donors ≤ 50
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-(dichloroamino)hexan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of N-[3-(dichloroamino)hexan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 154973216) is N-[3-(dichloroamino)hexan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for N-[3-(dichloroamino)hexan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for N-[3-(dichloroamino)hexan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is CCCC(CC)(N(Cl)Cl)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[3-(dichloroamino)hexan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is UELVQKSQEAYPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Cl2F6N2O4S2/c1-3-5-6(4-2,17(9)10)18(23(19,20)7(11,12)13)24(21,22)8(14,15)16/h3-5H2,1-2H3.
What are the key properties of N-[3-(dichloroamino)hexan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
N-[3-(dichloroamino)hexan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 449.22 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dichloroamino)hexan-3-yl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 154973216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).