4,7-diaminoheptyl 2,2,3,3,4,4,4-heptafluorobutanoate

C11H17F7N2O2 — CID 87300323

IUPAC4,7-diaminoheptyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESNCCCC(N)CCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H17F7N2O2/c12-9(13,10(14,15)11(16,17)18)8(21)22-6-2-4-7(20)3-1-5-19/h7H,1-6,19-20H2
InChIKeyXZWKGAKXBBTXNO-UHFFFAOYSA-N
MW342.26 g/mol
LogP2.21
Rot. Bonds9

About 4,7-diaminoheptyl 2,2,3,3,4,4,4-heptafluorobutanoate

4,7-diaminoheptyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 87300323) has the molecular formula C11H17F7N2O2 and a molecular weight of 342.26 g/mol. Its IUPAC name is 4,7-diaminoheptyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name4,7-diaminoheptyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID87300323
Molecular FormulaC11H17F7N2O2
Molecular Weight342.26 g/mol
Exact Mass342.12
IUPAC Name4,7-diaminoheptyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESNCCCC(N)CCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H17F7N2O2/c12-9(13,10(14,15)11(16,17)18)8(21)22-6-2-4-7(20)3-1-5-19/h7H,1-6,19-20H2
InChIKeyXZWKGAKXBBTXNO-UHFFFAOYSA-N
XLogP2.21
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4,7-diaminoheptyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of 4,7-diaminoheptyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 87300323) is 4,7-diaminoheptyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for 4,7-diaminoheptyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for 4,7-diaminoheptyl 2,2,3,3,4,4,4-heptafluorobutanoate is NCCCC(N)CCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4,7-diaminoheptyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is XZWKGAKXBBTXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F7N2O2/c12-9(13,10(14,15)11(16,17)18)8(21)22-6-2-4-7(20)3-1-5-19/h7H,1-6,19-20H2.
What are the key properties of 4,7-diaminoheptyl 2,2,3,3,4,4,4-heptafluorobutanoate?
4,7-diaminoheptyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 342.26 g/mol, XLogP of 2.21, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-diaminoheptyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 87300323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).