[(2S)-4,4,5,5,6,6,7,7,7-nonafluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]heptyl] benzoate

C19H12F12N2O2 — CID 166440608

IUPAC[(2S)-4,4,5,5,6,6,7,7,7-nonafluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]heptyl] benzoate
SMILESO=C(OC[C@@H](CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1cnc(C(F)(F)F)nc1)c1ccccc1
InChIInChI=1S/C19H12F12N2O2/c20-15(21,17(25,26)18(27,28)19(29,30)31)6-11(9-35-13(34)10-4-2-1-3-5-10)12-7-32-14(33-8-12)16(22,23)24/h1-5,7-8,11H,6,9H2/t11-/m1/s1
InChIKeyUKFITFSVNWEMMK-LLVKDONJSA-N
MW528.29 g/mol
LogP6.29
Rot. Bonds8

About [(2S)-4,4,5,5,6,6,7,7,7-nonafluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]heptyl] benzoate

[(2S)-4,4,5,5,6,6,7,7,7-nonafluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]heptyl] benzoate (PubChem CID 166440608) has the molecular formula C19H12F12N2O2 and a molecular weight of 528.29 g/mol. Its IUPAC name is [(2S)-4,4,5,5,6,6,7,7,7-nonafluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]heptyl] benzoate.

Molecular Properties

Compound Name[(2S)-4,4,5,5,6,6,7,7,7-nonafluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]heptyl] benzoate
PubChem CID166440608
Molecular FormulaC19H12F12N2O2
Molecular Weight528.29 g/mol
Exact Mass528.07
IUPAC Name[(2S)-4,4,5,5,6,6,7,7,7-nonafluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]heptyl] benzoate
SMILESO=C(OC[C@@H](CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1cnc(C(F)(F)F)nc1)c1ccccc1
InChIInChI=1S/C19H12F12N2O2/c20-15(21,17(25,26)18(27,28)19(29,30)31)6-11(9-35-13(34)10-4-2-1-3-5-10)12-7-32-14(33-8-12)16(22,23)24/h1-5,7-8,11H,6,9H2/t11-/m1/s1
InChIKeyUKFITFSVNWEMMK-LLVKDONJSA-N
XLogP6.29
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.29
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4,4,5,5,6,6,7,7,7-nonafluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]heptyl] benzoate?
The IUPAC name of [(2S)-4,4,5,5,6,6,7,7,7-nonafluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]heptyl] benzoate (CID 166440608) is [(2S)-4,4,5,5,6,6,7,7,7-nonafluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]heptyl] benzoate.
What is the SMILES notation for [(2S)-4,4,5,5,6,6,7,7,7-nonafluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]heptyl] benzoate?
The canonical SMILES for [(2S)-4,4,5,5,6,6,7,7,7-nonafluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]heptyl] benzoate is O=C(OC[C@@H](CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1cnc(C(F)(F)F)nc1)c1ccccc1.
What is the InChIKey of [(2S)-4,4,5,5,6,6,7,7,7-nonafluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]heptyl] benzoate?
The InChIKey is UKFITFSVNWEMMK-LLVKDONJSA-N. The full InChI is InChI=1S/C19H12F12N2O2/c20-15(21,17(25,26)18(27,28)19(29,30)31)6-11(9-35-13(34)10-4-2-1-3-5-10)12-7-32-14(33-8-12)16(22,23)24/h1-5,7-8,11H,6,9H2/t11-/m1/s1.
What are the key properties of [(2S)-4,4,5,5,6,6,7,7,7-nonafluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]heptyl] benzoate?
[(2S)-4,4,5,5,6,6,7,7,7-nonafluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]heptyl] benzoate has a molecular weight of 528.29 g/mol, XLogP of 6.29, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4,4,5,5,6,6,7,7,7-nonafluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]heptyl] benzoate is sourced from PubChem (CID 166440608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).