(7-amino-4-iminoheptyl) 2,2,2-trifluoroacetate

C9H15F3N2O2 — CID 174574675

IUPAC(7-amino-4-iminoheptyl) 2,2,2-trifluoroacetate
SMILES[H]/N=C(\CCCN)CCCOC(=O)C(F)(F)F
InChIInChI=1S/C9H15F3N2O2/c10-9(11,12)8(15)16-6-2-4-7(14)3-1-5-13/h14H,1-6,13H2/b14-7+
InChIKeyVBLVEMZXMGODPW-VGOFMYFVSA-N
MW240.22 g/mol
LogP1.63
Rot. Bonds7

About (7-amino-4-iminoheptyl) 2,2,2-trifluoroacetate

(7-amino-4-iminoheptyl) 2,2,2-trifluoroacetate (PubChem CID 174574675) has the molecular formula C9H15F3N2O2 and a molecular weight of 240.22 g/mol. Its IUPAC name is (7-amino-4-iminoheptyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(7-amino-4-iminoheptyl) 2,2,2-trifluoroacetate
PubChem CID174574675
Molecular FormulaC9H15F3N2O2
Molecular Weight240.22 g/mol
Exact Mass240.11
IUPAC Name(7-amino-4-iminoheptyl) 2,2,2-trifluoroacetate
SMILES[H]/N=C(\CCCN)CCCOC(=O)C(F)(F)F
InChIInChI=1S/C9H15F3N2O2/c10-9(11,12)8(15)16-6-2-4-7(14)3-1-5-13/h14H,1-6,13H2/b14-7+
InChIKeyVBLVEMZXMGODPW-VGOFMYFVSA-N
XLogP1.63
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

CID 87766230
CID 87766230
CID 174560220
CID 174560220
CID 174574670
CID 174574670
CID 175258076
CID 175258076

Frequently Asked Questions

What is the IUPAC name of (7-amino-4-iminoheptyl) 2,2,2-trifluoroacetate?
The IUPAC name of (7-amino-4-iminoheptyl) 2,2,2-trifluoroacetate (CID 174574675) is (7-amino-4-iminoheptyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (7-amino-4-iminoheptyl) 2,2,2-trifluoroacetate?
The canonical SMILES for (7-amino-4-iminoheptyl) 2,2,2-trifluoroacetate is [H]/N=C(\CCCN)CCCOC(=O)C(F)(F)F.
What is the InChIKey of (7-amino-4-iminoheptyl) 2,2,2-trifluoroacetate?
The InChIKey is VBLVEMZXMGODPW-VGOFMYFVSA-N. The full InChI is InChI=1S/C9H15F3N2O2/c10-9(11,12)8(15)16-6-2-4-7(14)3-1-5-13/h14H,1-6,13H2/b14-7+.
What are the key properties of (7-amino-4-iminoheptyl) 2,2,2-trifluoroacetate?
(7-amino-4-iminoheptyl) 2,2,2-trifluoroacetate has a molecular weight of 240.22 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-amino-4-iminoheptyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 174574675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).