difluoromethane;3-[1-(2-hydroxyethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyl)piperazin-1-ium-1-yl]propanoate;3-methylbutanoate

C25H28F21N2O6- — CID 91536199

IUPACdifluoromethane;3-[1-(2-hydroxyethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyl)piperazin-1-ium-1-yl]propanoate;3-methylbutanoate
SMILESCC(C)CC(=O)[O-].FCF.O=C([O-])CC[N+]1(CCO)CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C19H17F19N2O4.C5H10O2.CH2F2/c20-11(21,10(44)39-2-5-40(6-3-39,7-8-41)4-1-9(42)43)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)18(34,35)19(36,37)38;1-4(2)3-5(6)7;2-1-3/h41H,1-8H2;4H,3H2,1-2H3,(H,6,7);1H2/p-1
InChIKeyMLKYKROLQWEJKE-UHFFFAOYSA-M
MW851.46 g/mol
LogP4.09
Rot. Bonds15

About difluoromethane;3-[1-(2-hydroxyethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyl)piperazin-1-ium-1-yl]propanoate;3-methylbutanoate

difluoromethane;3-[1-(2-hydroxyethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyl)piperazin-1-ium-1-yl]propanoate;3-methylbutanoate (PubChem CID 91536199) has the molecular formula C25H28F21N2O6- and a molecular weight of 851.46 g/mol. Its IUPAC name is difluoromethane;3-[1-(2-hydroxyethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyl)piperazin-1-ium-1-yl]propanoate;3-methylbutanoate.

Molecular Properties

Compound Namedifluoromethane;3-[1-(2-hydroxyethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyl)piperazin-1-ium-1-yl]propanoate;3-methylbutanoate
PubChem CID91536199
Molecular FormulaC25H28F21N2O6-
Molecular Weight851.46 g/mol
Exact Mass851.16
IUPAC Namedifluoromethane;3-[1-(2-hydroxyethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyl)piperazin-1-ium-1-yl]propanoate;3-methylbutanoate
SMILESCC(C)CC(=O)[O-].FCF.O=C([O-])CC[N+]1(CCO)CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C19H17F19N2O4.C5H10O2.CH2F2/c20-11(21,10(44)39-2-5-40(6-3-39,7-8-41)4-1-9(42)43)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)18(34,35)19(36,37)38;1-4(2)3-5(6)7;2-1-3/h41H,1-8H2;4H,3H2,1-2H3,(H,6,7);1H2/p-1
InChIKeyMLKYKROLQWEJKE-UHFFFAOYSA-M
XLogP4.09
TPSA120.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500851.46
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of difluoromethane;3-[1-(2-hydroxyethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyl)piperazin-1-ium-1-yl]propanoate;3-methylbutanoate?
The IUPAC name of difluoromethane;3-[1-(2-hydroxyethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyl)piperazin-1-ium-1-yl]propanoate;3-methylbutanoate (CID 91536199) is difluoromethane;3-[1-(2-hydroxyethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyl)piperazin-1-ium-1-yl]propanoate;3-methylbutanoate.
What is the SMILES notation for difluoromethane;3-[1-(2-hydroxyethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyl)piperazin-1-ium-1-yl]propanoate;3-methylbutanoate?
The canonical SMILES for difluoromethane;3-[1-(2-hydroxyethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyl)piperazin-1-ium-1-yl]propanoate;3-methylbutanoate is CC(C)CC(=O)[O-].FCF.O=C([O-])CC[N+]1(CCO)CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1.
What is the InChIKey of difluoromethane;3-[1-(2-hydroxyethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyl)piperazin-1-ium-1-yl]propanoate;3-methylbutanoate?
The InChIKey is MLKYKROLQWEJKE-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17F19N2O4.C5H10O2.CH2F2/c20-11(21,10(44)39-2-5-40(6-3-39,7-8-41)4-1-9(42)43)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)18(34,35)19(36,37)38;1-4(2)3-5(6)7;2-1-3/h41H,1-8H2;4H,3H2,1-2H3,(H,6,7);1H2/p-1.
What are the key properties of difluoromethane;3-[1-(2-hydroxyethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyl)piperazin-1-ium-1-yl]propanoate;3-methylbutanoate?
difluoromethane;3-[1-(2-hydroxyethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyl)piperazin-1-ium-1-yl]propanoate;3-methylbutanoate has a molecular weight of 851.46 g/mol, XLogP of 4.09, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for difluoromethane;3-[1-(2-hydroxyethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyl)piperazin-1-ium-1-yl]propanoate;3-methylbutanoate is sourced from PubChem (CID 91536199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).