methyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-(phenylmethoxycarbonylamino)heptanoate

C16H14F9NO4 — CID 75184493

IUPACmethyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-(phenylmethoxycarbonylamino)heptanoate
SMILESCOC(=O)C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H14F9NO4/c1-29-11(27)10(26-12(28)30-8-9-5-3-2-4-6-9)7-13(17,18)14(19,20)15(21,22)16(23,24)25/h2-6,10H,7-8H2,1H3,(H,26,28)
InChIKeyXROSLYFKTXRMAD-UHFFFAOYSA-N
MW455.27 g/mol
LogP4.31
Rot. Bonds8

About methyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-(phenylmethoxycarbonylamino)heptanoate

methyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-(phenylmethoxycarbonylamino)heptanoate (PubChem CID 75184493) has the molecular formula C16H14F9NO4 and a molecular weight of 455.27 g/mol. Its IUPAC name is methyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-(phenylmethoxycarbonylamino)heptanoate.

Molecular Properties

Compound Namemethyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-(phenylmethoxycarbonylamino)heptanoate
PubChem CID75184493
Molecular FormulaC16H14F9NO4
Molecular Weight455.27 g/mol
Exact Mass455.08
IUPAC Namemethyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-(phenylmethoxycarbonylamino)heptanoate
SMILESCOC(=O)C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H14F9NO4/c1-29-11(27)10(26-12(28)30-8-9-5-3-2-4-6-9)7-13(17,18)14(19,20)15(21,22)16(23,24)25/h2-6,10H,7-8H2,1H3,(H,26,28)
InChIKeyXROSLYFKTXRMAD-UHFFFAOYSA-N
XLogP4.31
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.27
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-(phenylmethoxycarbonylamino)heptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-(phenylmethoxycarbonylamino)heptanoate?
The IUPAC name of methyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-(phenylmethoxycarbonylamino)heptanoate (CID 75184493) is methyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-(phenylmethoxycarbonylamino)heptanoate.
What is the SMILES notation for methyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-(phenylmethoxycarbonylamino)heptanoate?
The canonical SMILES for methyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-(phenylmethoxycarbonylamino)heptanoate is COC(=O)C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-(phenylmethoxycarbonylamino)heptanoate?
The InChIKey is XROSLYFKTXRMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F9NO4/c1-29-11(27)10(26-12(28)30-8-9-5-3-2-4-6-9)7-13(17,18)14(19,20)15(21,22)16(23,24)25/h2-6,10H,7-8H2,1H3,(H,26,28).
What are the key properties of methyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-(phenylmethoxycarbonylamino)heptanoate?
methyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-(phenylmethoxycarbonylamino)heptanoate has a molecular weight of 455.27 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-(phenylmethoxycarbonylamino)heptanoate is sourced from PubChem (CID 75184493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).