2-methyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butane-1,3-diamine

C13H17F13N2O — CID 19043786

IUPAC2-methyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butane-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)F
InChIInChI=1S/C13H17F13N2O/c1-6(4-27)7(28)5-29-3-2-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h6-7H,2-5,27-28H2,1H3
InChIKeyGONOLDVCMBHGQV-UHFFFAOYSA-N
MW464.27 g/mol
LogP4.05
Rot. Bonds11

About 2-methyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butane-1,3-diamine

2-methyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butane-1,3-diamine (PubChem CID 19043786) has the molecular formula C13H17F13N2O and a molecular weight of 464.27 g/mol. Its IUPAC name is 2-methyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butane-1,3-diamine.

Molecular Properties

Compound Name2-methyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butane-1,3-diamine
PubChem CID19043786
Molecular FormulaC13H17F13N2O
Molecular Weight464.27 g/mol
Exact Mass464.11
IUPAC Name2-methyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butane-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)F
InChIInChI=1S/C13H17F13N2O/c1-6(4-27)7(28)5-29-3-2-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h6-7H,2-5,27-28H2,1H3
InChIKeyGONOLDVCMBHGQV-UHFFFAOYSA-N
XLogP4.05
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.27
LogP ≤ 54.05
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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Related Compounds

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CID 163325065
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5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-2,4-dimethylpent-2-enoic acid
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3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylpropanoate
CID 88853269
1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-3-(2,2,3,3,3-pentafluoropropoxy)propan-2-ol
CID 142737839
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-nonadecafluoro-11-prop-2-enoxyundecane
CID 101145950
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluorohexadecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 139594849
2-[2-[2-[2-[2-[2-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 139594470
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 139595183

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butane-1,3-diamine?
The IUPAC name of 2-methyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butane-1,3-diamine (CID 19043786) is 2-methyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butane-1,3-diamine.
What is the SMILES notation for 2-methyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butane-1,3-diamine?
The canonical SMILES for 2-methyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butane-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)F.
What is the InChIKey of 2-methyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butane-1,3-diamine?
The InChIKey is GONOLDVCMBHGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F13N2O/c1-6(4-27)7(28)5-29-3-2-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h6-7H,2-5,27-28H2,1H3.
What are the key properties of 2-methyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butane-1,3-diamine?
2-methyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butane-1,3-diamine has a molecular weight of 464.27 g/mol, XLogP of 4.05, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butane-1,3-diamine is sourced from PubChem (CID 19043786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).