3,3-dimethylbutane-1,1-diamine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C8H17F6N3O4S2 — CID 171925526

IUPAC3,3-dimethylbutane-1,1-diamine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCC(C)(C)CC(N)N.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H16N2.C2HF6NO4S2/c1-6(2,3)4-5(7)8;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5H,4,7-8H2,1-3H3;9H
InChIKeyNOQYEZXJWCPOGU-UHFFFAOYSA-N
MW397.36 g/mol
LogP0.94
Rot. Bonds3

About 3,3-dimethylbutane-1,1-diamine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

3,3-dimethylbutane-1,1-diamine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 171925526) has the molecular formula C8H17F6N3O4S2 and a molecular weight of 397.36 g/mol. Its IUPAC name is 3,3-dimethylbutane-1,1-diamine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound Name3,3-dimethylbutane-1,1-diamine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID171925526
Molecular FormulaC8H17F6N3O4S2
Molecular Weight397.36 g/mol
Exact Mass397.06
IUPAC Name3,3-dimethylbutane-1,1-diamine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCC(C)(C)CC(N)N.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H16N2.C2HF6NO4S2/c1-6(2,3)4-5(7)8;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5H,4,7-8H2,1-3H3;9H
InChIKeyNOQYEZXJWCPOGU-UHFFFAOYSA-N
XLogP0.94
TPSA132.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutane-1,1-diamine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of 3,3-dimethylbutane-1,1-diamine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 171925526) is 3,3-dimethylbutane-1,1-diamine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for 3,3-dimethylbutane-1,1-diamine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for 3,3-dimethylbutane-1,1-diamine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is CC(C)(C)CC(N)N.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3-dimethylbutane-1,1-diamine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is NOQYEZXJWCPOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N2.C2HF6NO4S2/c1-6(2,3)4-5(7)8;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5H,4,7-8H2,1-3H3;9H.
What are the key properties of 3,3-dimethylbutane-1,1-diamine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
3,3-dimethylbutane-1,1-diamine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 397.36 g/mol, XLogP of 0.94, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutane-1,1-diamine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 171925526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).