1,1,2,2,3,3-hexafluorobutane-1-sulfonyl fluoride;4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-N,N,2,2-tetramethylbutan-1-amine;N',N',2,2-tetramethylpropane-1,3-diamine

C23H42F13N3O4S2 — CID 163497014

IUPAC1,1,2,2,3,3-hexafluorobutane-1-sulfonyl fluoride;4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-N,N,2,2-tetramethylbutan-1-amine;N',N',2,2-tetramethylpropane-1,3-diamine
SMILESCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)F.CN(C)CC(C)(C)CCS(=O)(=O)C(F)(F)C(F)(F)C(C)(F)F.CN(C)CC(C)(C)CN
InChIInChI=1S/C12H21F6NO2S.C7H18N2.C4H3F7O2S/c1-9(2,8-19(4)5)6-7-22(20,21)12(17,18)11(15,16)10(3,13)14;1-7(2,5-8)6-9(3)4;1-2(5,6)3(7,8)4(9,10)14(11,12)13/h6-8H2,1-5H3;5-6,8H2,1-4H3;1H3
InChIKeyCROSJBNXDHILCO-UHFFFAOYSA-N
MW735.71 g/mol
LogP5.96
Rot. Bonds14

About 1,1,2,2,3,3-hexafluorobutane-1-sulfonyl fluoride;4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-N,N,2,2-tetramethylbutan-1-amine;N',N',2,2-tetramethylpropane-1,3-diamine

1,1,2,2,3,3-hexafluorobutane-1-sulfonyl fluoride;4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-N,N,2,2-tetramethylbutan-1-amine;N',N',2,2-tetramethylpropane-1,3-diamine (PubChem CID 163497014) has the molecular formula C23H42F13N3O4S2 and a molecular weight of 735.71 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluorobutane-1-sulfonyl fluoride;4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-N,N,2,2-tetramethylbutan-1-amine;N',N',2,2-tetramethylpropane-1,3-diamine.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluorobutane-1-sulfonyl fluoride;4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-N,N,2,2-tetramethylbutan-1-amine;N',N',2,2-tetramethylpropane-1,3-diamine
PubChem CID163497014
Molecular FormulaC23H42F13N3O4S2
Molecular Weight735.71 g/mol
Exact Mass735.24
IUPAC Name1,1,2,2,3,3-hexafluorobutane-1-sulfonyl fluoride;4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-N,N,2,2-tetramethylbutan-1-amine;N',N',2,2-tetramethylpropane-1,3-diamine
SMILESCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)F.CN(C)CC(C)(C)CCS(=O)(=O)C(F)(F)C(F)(F)C(C)(F)F.CN(C)CC(C)(C)CN
InChIInChI=1S/C12H21F6NO2S.C7H18N2.C4H3F7O2S/c1-9(2,8-19(4)5)6-7-22(20,21)12(17,18)11(15,16)10(3,13)14;1-7(2,5-8)6-9(3)4;1-2(5,6)3(7,8)4(9,10)14(11,12)13/h6-8H2,1-5H3;5-6,8H2,1-4H3;1H3
InChIKeyCROSJBNXDHILCO-UHFFFAOYSA-N
XLogP5.96
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.71
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1,1,2,2,3,3-hexafluorobutane-1-sulfonyl fluoride;4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-N,N,2,2-tetramethylbutan-1-amine;N',N',2,2-tetramethylpropane-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluorobutane-1-sulfonyl fluoride;4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-N,N,2,2-tetramethylbutan-1-amine;N',N',2,2-tetramethylpropane-1,3-diamine?
The IUPAC name of 1,1,2,2,3,3-hexafluorobutane-1-sulfonyl fluoride;4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-N,N,2,2-tetramethylbutan-1-amine;N',N',2,2-tetramethylpropane-1,3-diamine (CID 163497014) is 1,1,2,2,3,3-hexafluorobutane-1-sulfonyl fluoride;4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-N,N,2,2-tetramethylbutan-1-amine;N',N',2,2-tetramethylpropane-1,3-diamine.
What is the SMILES notation for 1,1,2,2,3,3-hexafluorobutane-1-sulfonyl fluoride;4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-N,N,2,2-tetramethylbutan-1-amine;N',N',2,2-tetramethylpropane-1,3-diamine?
The canonical SMILES for 1,1,2,2,3,3-hexafluorobutane-1-sulfonyl fluoride;4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-N,N,2,2-tetramethylbutan-1-amine;N',N',2,2-tetramethylpropane-1,3-diamine is CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)F.CN(C)CC(C)(C)CCS(=O)(=O)C(F)(F)C(F)(F)C(C)(F)F.CN(C)CC(C)(C)CN.
What is the InChIKey of 1,1,2,2,3,3-hexafluorobutane-1-sulfonyl fluoride;4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-N,N,2,2-tetramethylbutan-1-amine;N',N',2,2-tetramethylpropane-1,3-diamine?
The InChIKey is CROSJBNXDHILCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F6NO2S.C7H18N2.C4H3F7O2S/c1-9(2,8-19(4)5)6-7-22(20,21)12(17,18)11(15,16)10(3,13)14;1-7(2,5-8)6-9(3)4;1-2(5,6)3(7,8)4(9,10)14(11,12)13/h6-8H2,1-5H3;5-6,8H2,1-4H3;1H3.
What are the key properties of 1,1,2,2,3,3-hexafluorobutane-1-sulfonyl fluoride;4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-N,N,2,2-tetramethylbutan-1-amine;N',N',2,2-tetramethylpropane-1,3-diamine?
1,1,2,2,3,3-hexafluorobutane-1-sulfonyl fluoride;4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-N,N,2,2-tetramethylbutan-1-amine;N',N',2,2-tetramethylpropane-1,3-diamine has a molecular weight of 735.71 g/mol, XLogP of 5.96, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluorobutane-1-sulfonyl fluoride;4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-N,N,2,2-tetramethylbutan-1-amine;N',N',2,2-tetramethylpropane-1,3-diamine is sourced from PubChem (CID 163497014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).