4,7-diaminoheptyl 2,2,2-trifluoroacetate

C9H17F3N2O2 — CID 87766230

IUPAC4,7-diaminoheptyl 2,2,2-trifluoroacetate
SMILESNCCCC(N)CCCOC(=O)C(F)(F)F
InChIInChI=1S/C9H17F3N2O2/c10-9(11,12)8(15)16-6-2-4-7(14)3-1-5-13/h7H,1-6,13-14H2
InChIKeyZYLQIQHITLOFTB-UHFFFAOYSA-N
MW242.24 g/mol
LogP0.94
Rot. Bonds7

About 4,7-diaminoheptyl 2,2,2-trifluoroacetate

4,7-diaminoheptyl 2,2,2-trifluoroacetate (PubChem CID 87766230) has the molecular formula C9H17F3N2O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 4,7-diaminoheptyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name4,7-diaminoheptyl 2,2,2-trifluoroacetate
PubChem CID87766230
Molecular FormulaC9H17F3N2O2
Molecular Weight242.24 g/mol
Exact Mass242.12
IUPAC Name4,7-diaminoheptyl 2,2,2-trifluoroacetate
SMILESNCCCC(N)CCCOC(=O)C(F)(F)F
InChIInChI=1S/C9H17F3N2O2/c10-9(11,12)8(15)16-6-2-4-7(14)3-1-5-13/h7H,1-6,13-14H2
InChIKeyZYLQIQHITLOFTB-UHFFFAOYSA-N
XLogP0.94
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,7-diaminoheptyl 2,2,2-trifluoroacetate?
The IUPAC name of 4,7-diaminoheptyl 2,2,2-trifluoroacetate (CID 87766230) is 4,7-diaminoheptyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 4,7-diaminoheptyl 2,2,2-trifluoroacetate?
The canonical SMILES for 4,7-diaminoheptyl 2,2,2-trifluoroacetate is NCCCC(N)CCCOC(=O)C(F)(F)F.
What is the InChIKey of 4,7-diaminoheptyl 2,2,2-trifluoroacetate?
The InChIKey is ZYLQIQHITLOFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O2/c10-9(11,12)8(15)16-6-2-4-7(14)3-1-5-13/h7H,1-6,13-14H2.
What are the key properties of 4,7-diaminoheptyl 2,2,2-trifluoroacetate?
4,7-diaminoheptyl 2,2,2-trifluoroacetate has a molecular weight of 242.24 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-diaminoheptyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 87766230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).