4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-2-methylbutane-1,3-diamine

C15H17F17N2O — CID 19043777

IUPAC4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-2-methylbutane-1,3-diamine
SMILESCC(CN)C(N)COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H17F17N2O/c1-6(4-33)7(34)5-35-3-2-8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h6-7H,2-5,33-34H2,1H3
InChIKeyWSDQDCDYGGIYEE-UHFFFAOYSA-N
MW564.28 g/mol
LogP5.32
Rot. Bonds13

About 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-2-methylbutane-1,3-diamine

4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-2-methylbutane-1,3-diamine (PubChem CID 19043777) has the molecular formula C15H17F17N2O and a molecular weight of 564.28 g/mol. Its IUPAC name is 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-2-methylbutane-1,3-diamine.

Molecular Properties

Compound Name4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-2-methylbutane-1,3-diamine
PubChem CID19043777
Molecular FormulaC15H17F17N2O
Molecular Weight564.28 g/mol
Exact Mass564.11
IUPAC Name4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-2-methylbutane-1,3-diamine
SMILESCC(CN)C(N)COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H17F17N2O/c1-6(4-33)7(34)5-35-3-2-8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h6-7H,2-5,33-34H2,1H3
InChIKeyWSDQDCDYGGIYEE-UHFFFAOYSA-N
XLogP5.32
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.28
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-2-methylbutane-1,3-diamine?
The IUPAC name of 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-2-methylbutane-1,3-diamine (CID 19043777) is 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-2-methylbutane-1,3-diamine.
What is the SMILES notation for 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-2-methylbutane-1,3-diamine?
The canonical SMILES for 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-2-methylbutane-1,3-diamine is CC(CN)C(N)COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-2-methylbutane-1,3-diamine?
The InChIKey is WSDQDCDYGGIYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F17N2O/c1-6(4-33)7(34)5-35-3-2-8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h6-7H,2-5,33-34H2,1H3.
What are the key properties of 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-2-methylbutane-1,3-diamine?
4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-2-methylbutane-1,3-diamine has a molecular weight of 564.28 g/mol, XLogP of 5.32, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-2-methylbutane-1,3-diamine is sourced from PubChem (CID 19043777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).