N,N-dimethylbutan-1-amine;1,1,1,2,2,6,7,7,7-nonafluoro-4-(2-methylsulfonylethyl)-6-(trifluoromethyl)heptane

C17H27F12NO2S — CID 143403466

IUPACN,N-dimethylbutan-1-amine;1,1,1,2,2,6,7,7,7-nonafluoro-4-(2-methylsulfonylethyl)-6-(trifluoromethyl)heptane
SMILESCCCCN(C)C.CS(=O)(=O)CCC(CC(F)(F)C(F)(F)F)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H12F12O2S.C6H15N/c1-26(24,25)3-2-6(5-8(13,14)11(21,22)23)4-7(12,9(15,16)17)10(18,19)20;1-4-5-6-7(2)3/h6H,2-5H2,1H3;4-6H2,1-3H3
InChIKeyVYSJOOGRVGMFIQ-UHFFFAOYSA-N
MW537.45 g/mol
LogP6.20
Rot. Bonds10

About N,N-dimethylbutan-1-amine;1,1,1,2,2,6,7,7,7-nonafluoro-4-(2-methylsulfonylethyl)-6-(trifluoromethyl)heptane

N,N-dimethylbutan-1-amine;1,1,1,2,2,6,7,7,7-nonafluoro-4-(2-methylsulfonylethyl)-6-(trifluoromethyl)heptane (PubChem CID 143403466) has the molecular formula C17H27F12NO2S and a molecular weight of 537.45 g/mol. Its IUPAC name is N,N-dimethylbutan-1-amine;1,1,1,2,2,6,7,7,7-nonafluoro-4-(2-methylsulfonylethyl)-6-(trifluoromethyl)heptane.

Molecular Properties

Compound NameN,N-dimethylbutan-1-amine;1,1,1,2,2,6,7,7,7-nonafluoro-4-(2-methylsulfonylethyl)-6-(trifluoromethyl)heptane
PubChem CID143403466
Molecular FormulaC17H27F12NO2S
Molecular Weight537.45 g/mol
Exact Mass537.16
IUPAC NameN,N-dimethylbutan-1-amine;1,1,1,2,2,6,7,7,7-nonafluoro-4-(2-methylsulfonylethyl)-6-(trifluoromethyl)heptane
SMILESCCCCN(C)C.CS(=O)(=O)CCC(CC(F)(F)C(F)(F)F)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H12F12O2S.C6H15N/c1-26(24,25)3-2-6(5-8(13,14)11(21,22)23)4-7(12,9(15,16)17)10(18,19)20;1-4-5-6-7(2)3/h6H,2-5H2,1H3;4-6H2,1-3H3
InChIKeyVYSJOOGRVGMFIQ-UHFFFAOYSA-N
XLogP6.20
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.45
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethylbutan-1-amine;1,1,1,2,2,6,7,7,7-nonafluoro-4-(2-methylsulfonylethyl)-6-(trifluoromethyl)heptane?
The IUPAC name of N,N-dimethylbutan-1-amine;1,1,1,2,2,6,7,7,7-nonafluoro-4-(2-methylsulfonylethyl)-6-(trifluoromethyl)heptane (CID 143403466) is N,N-dimethylbutan-1-amine;1,1,1,2,2,6,7,7,7-nonafluoro-4-(2-methylsulfonylethyl)-6-(trifluoromethyl)heptane.
What is the SMILES notation for N,N-dimethylbutan-1-amine;1,1,1,2,2,6,7,7,7-nonafluoro-4-(2-methylsulfonylethyl)-6-(trifluoromethyl)heptane?
The canonical SMILES for N,N-dimethylbutan-1-amine;1,1,1,2,2,6,7,7,7-nonafluoro-4-(2-methylsulfonylethyl)-6-(trifluoromethyl)heptane is CCCCN(C)C.CS(=O)(=O)CCC(CC(F)(F)C(F)(F)F)CC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N,N-dimethylbutan-1-amine;1,1,1,2,2,6,7,7,7-nonafluoro-4-(2-methylsulfonylethyl)-6-(trifluoromethyl)heptane?
The InChIKey is VYSJOOGRVGMFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F12O2S.C6H15N/c1-26(24,25)3-2-6(5-8(13,14)11(21,22)23)4-7(12,9(15,16)17)10(18,19)20;1-4-5-6-7(2)3/h6H,2-5H2,1H3;4-6H2,1-3H3.
What are the key properties of N,N-dimethylbutan-1-amine;1,1,1,2,2,6,7,7,7-nonafluoro-4-(2-methylsulfonylethyl)-6-(trifluoromethyl)heptane?
N,N-dimethylbutan-1-amine;1,1,1,2,2,6,7,7,7-nonafluoro-4-(2-methylsulfonylethyl)-6-(trifluoromethyl)heptane has a molecular weight of 537.45 g/mol, XLogP of 6.20, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylbutan-1-amine;1,1,1,2,2,6,7,7,7-nonafluoro-4-(2-methylsulfonylethyl)-6-(trifluoromethyl)heptane is sourced from PubChem (CID 143403466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).