N-(2,3-dimethylheptan-2-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C11H19F6NO4S2 — CID 118514417

IUPACN-(2,3-dimethylheptan-2-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCCC(C)C(C)(C)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H19F6NO4S2/c1-5-6-7-8(2)9(3,4)18(23(19,20)10(12,13)14)24(21,22)11(15,16)17/h8H,5-7H2,1-4H3
InChIKeyIGXABBRCJKYZAZ-UHFFFAOYSA-N
MW407.40 g/mol
LogP3.59
Rot. Bonds7

About N-(2,3-dimethylheptan-2-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

N-(2,3-dimethylheptan-2-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 118514417) has the molecular formula C11H19F6NO4S2 and a molecular weight of 407.40 g/mol. Its IUPAC name is N-(2,3-dimethylheptan-2-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound NameN-(2,3-dimethylheptan-2-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID118514417
Molecular FormulaC11H19F6NO4S2
Molecular Weight407.40 g/mol
Exact Mass407.07
IUPAC NameN-(2,3-dimethylheptan-2-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCCC(C)C(C)(C)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H19F6NO4S2/c1-5-6-7-8(2)9(3,4)18(23(19,20)10(12,13)14)24(21,22)11(15,16)17/h8H,5-7H2,1-4H3
InChIKeyIGXABBRCJKYZAZ-UHFFFAOYSA-N
XLogP3.59
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylheptan-2-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of N-(2,3-dimethylheptan-2-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 118514417) is N-(2,3-dimethylheptan-2-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for N-(2,3-dimethylheptan-2-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for N-(2,3-dimethylheptan-2-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is CCCCC(C)C(C)(C)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-(2,3-dimethylheptan-2-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is IGXABBRCJKYZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F6NO4S2/c1-5-6-7-8(2)9(3,4)18(23(19,20)10(12,13)14)24(21,22)11(15,16)17/h8H,5-7H2,1-4H3.
What are the key properties of N-(2,3-dimethylheptan-2-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
N-(2,3-dimethylheptan-2-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 407.40 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylheptan-2-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 118514417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).