1,1,1,3,3,3-hexafluoropropan-2-yl 2-iminopentanoate

C8H9F6NO2 — CID 174747248

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 2-iminopentanoate
SMILES[H]/N=C(\CCC)C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H9F6NO2/c1-2-3-4(15)5(16)17-6(7(9,10)11)8(12,13)14/h6,15H,2-3H2,1H3/b15-4+
InChIKeyWTDFRLSDVXZXQN-SYZQJQIISA-N
MW265.15 g/mol
LogP2.84
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2-iminopentanoate

1,1,1,3,3,3-hexafluoropropan-2-yl 2-iminopentanoate (PubChem CID 174747248) has the molecular formula C8H9F6NO2 and a molecular weight of 265.15 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-iminopentanoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-iminopentanoate
PubChem CID174747248
Molecular FormulaC8H9F6NO2
Molecular Weight265.15 g/mol
Exact Mass265.05
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-iminopentanoate
SMILES[H]/N=C(\CCC)C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H9F6NO2/c1-2-3-4(15)5(16)17-6(7(9,10)11)8(12,13)14/h6,15H,2-3H2,1H3/b15-4+
InChIKeyWTDFRLSDVXZXQN-SYZQJQIISA-N
XLogP2.84
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.15
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-iminopentanoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-iminopentanoate (CID 174747248) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-iminopentanoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-iminopentanoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-iminopentanoate is [H]/N=C(\CCC)C(=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-iminopentanoate?
The InChIKey is WTDFRLSDVXZXQN-SYZQJQIISA-N. The full InChI is InChI=1S/C8H9F6NO2/c1-2-3-4(15)5(16)17-6(7(9,10)11)8(12,13)14/h6,15H,2-3H2,1H3/b15-4+.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-iminopentanoate?
1,1,1,3,3,3-hexafluoropropan-2-yl 2-iminopentanoate has a molecular weight of 265.15 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-iminopentanoate is sourced from PubChem (CID 174747248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).