2-(2,2,3,3,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-icosafluoro-4-methylundecyl)oxirane

C14H8F20O — CID 19707541

IUPAC2-(2,2,3,3,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-icosafluoro-4-methylundecyl)oxirane
SMILESCC(F)(C(F)(F)C(F)(F)CC1CO1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H8F20O/c1-5(15,7(18,19)6(16,17)2-4-3-35-4)8(20,21)9(22,23)10(24,25)11(26,27)12(28,29)13(30,31)14(32,33)34/h4H,2-3H2,1H3
InChIKeyHZWUECXZNBTMNP-UHFFFAOYSA-N
MW572.18 g/mol
LogP7.15
Rot. Bonds10

About 2-(2,2,3,3,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-icosafluoro-4-methylundecyl)oxirane

2-(2,2,3,3,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-icosafluoro-4-methylundecyl)oxirane (PubChem CID 19707541) has the molecular formula C14H8F20O and a molecular weight of 572.18 g/mol. Its IUPAC name is 2-(2,2,3,3,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-icosafluoro-4-methylundecyl)oxirane.

Molecular Properties

Compound Name2-(2,2,3,3,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-icosafluoro-4-methylundecyl)oxirane
PubChem CID19707541
Molecular FormulaC14H8F20O
Molecular Weight572.18 g/mol
Exact Mass572.03
IUPAC Name2-(2,2,3,3,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-icosafluoro-4-methylundecyl)oxirane
SMILESCC(F)(C(F)(F)C(F)(F)CC1CO1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H8F20O/c1-5(15,7(18,19)6(16,17)2-4-3-35-4)8(20,21)9(22,23)10(24,25)11(26,27)12(28,29)13(30,31)14(32,33)34/h4H,2-3H2,1H3
InChIKeyHZWUECXZNBTMNP-UHFFFAOYSA-N
XLogP7.15
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.18
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3,3,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-icosafluoro-4-methylundecyl)oxirane?
The IUPAC name of 2-(2,2,3,3,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-icosafluoro-4-methylundecyl)oxirane (CID 19707541) is 2-(2,2,3,3,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-icosafluoro-4-methylundecyl)oxirane.
What is the SMILES notation for 2-(2,2,3,3,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-icosafluoro-4-methylundecyl)oxirane?
The canonical SMILES for 2-(2,2,3,3,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-icosafluoro-4-methylundecyl)oxirane is CC(F)(C(F)(F)C(F)(F)CC1CO1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(2,2,3,3,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-icosafluoro-4-methylundecyl)oxirane?
The InChIKey is HZWUECXZNBTMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F20O/c1-5(15,7(18,19)6(16,17)2-4-3-35-4)8(20,21)9(22,23)10(24,25)11(26,27)12(28,29)13(30,31)14(32,33)34/h4H,2-3H2,1H3.
What are the key properties of 2-(2,2,3,3,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-icosafluoro-4-methylundecyl)oxirane?
2-(2,2,3,3,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-icosafluoro-4-methylundecyl)oxirane has a molecular weight of 572.18 g/mol, XLogP of 7.15, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-icosafluoro-4-methylundecyl)oxirane is sourced from PubChem (CID 19707541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).