2,2-bis(1,1,2,2,3,4,4-heptafluorobutoxymethyl)propane-1,3-diamine

C13H16F14N2O2 — CID 19043782

IUPAC2,2-bis(1,1,2,2,3,4,4-heptafluorobutoxymethyl)propane-1,3-diamine
SMILESNCC(CN)(COC(F)(F)C(F)(F)C(F)C(F)F)COC(F)(F)C(F)(F)C(F)C(F)F
InChIInChI=1S/C13H16F14N2O2/c14-5(7(16)17)10(20,21)12(24,25)30-3-9(1-28,2-29)4-31-13(26,27)11(22,23)6(15)8(18)19/h5-8H,1-4,28-29H2
InChIKeyAWCRFTZTQJJLHH-UHFFFAOYSA-N
MW498.26 g/mol
LogP3.59
Rot. Bonds14

About 2,2-bis(1,1,2,2,3,4,4-heptafluorobutoxymethyl)propane-1,3-diamine

2,2-bis(1,1,2,2,3,4,4-heptafluorobutoxymethyl)propane-1,3-diamine (PubChem CID 19043782) has the molecular formula C13H16F14N2O2 and a molecular weight of 498.26 g/mol. Its IUPAC name is 2,2-bis(1,1,2,2,3,4,4-heptafluorobutoxymethyl)propane-1,3-diamine.

Molecular Properties

Compound Name2,2-bis(1,1,2,2,3,4,4-heptafluorobutoxymethyl)propane-1,3-diamine
PubChem CID19043782
Molecular FormulaC13H16F14N2O2
Molecular Weight498.26 g/mol
Exact Mass498.10
IUPAC Name2,2-bis(1,1,2,2,3,4,4-heptafluorobutoxymethyl)propane-1,3-diamine
SMILESNCC(CN)(COC(F)(F)C(F)(F)C(F)C(F)F)COC(F)(F)C(F)(F)C(F)C(F)F
InChIInChI=1S/C13H16F14N2O2/c14-5(7(16)17)10(20,21)12(24,25)30-3-9(1-28,2-29)4-31-13(26,27)11(22,23)6(15)8(18)19/h5-8H,1-4,28-29H2
InChIKeyAWCRFTZTQJJLHH-UHFFFAOYSA-N
XLogP3.59
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.26
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2,2-bis(1,1,2,2,3,4,4-heptafluorobutoxymethyl)propane-1,3-diamine?
The IUPAC name of 2,2-bis(1,1,2,2,3,4,4-heptafluorobutoxymethyl)propane-1,3-diamine (CID 19043782) is 2,2-bis(1,1,2,2,3,4,4-heptafluorobutoxymethyl)propane-1,3-diamine.
What is the SMILES notation for 2,2-bis(1,1,2,2,3,4,4-heptafluorobutoxymethyl)propane-1,3-diamine?
The canonical SMILES for 2,2-bis(1,1,2,2,3,4,4-heptafluorobutoxymethyl)propane-1,3-diamine is NCC(CN)(COC(F)(F)C(F)(F)C(F)C(F)F)COC(F)(F)C(F)(F)C(F)C(F)F.
What is the InChIKey of 2,2-bis(1,1,2,2,3,4,4-heptafluorobutoxymethyl)propane-1,3-diamine?
The InChIKey is AWCRFTZTQJJLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F14N2O2/c14-5(7(16)17)10(20,21)12(24,25)30-3-9(1-28,2-29)4-31-13(26,27)11(22,23)6(15)8(18)19/h5-8H,1-4,28-29H2.
What are the key properties of 2,2-bis(1,1,2,2,3,4,4-heptafluorobutoxymethyl)propane-1,3-diamine?
2,2-bis(1,1,2,2,3,4,4-heptafluorobutoxymethyl)propane-1,3-diamine has a molecular weight of 498.26 g/mol, XLogP of 3.59, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(1,1,2,2,3,4,4-heptafluorobutoxymethyl)propane-1,3-diamine is sourced from PubChem (CID 19043782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).