2-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]oxirane

C9H5F13O — CID 14219998

IUPAC2-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]oxirane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(CC1CO1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H5F13O/c10-5(11,6(12,13)9(20,21)22)4(7(14,15)16,8(17,18)19)1-3-2-23-3/h3H,1-2H2
InChIKeyOARRIBKBFYYUPS-UHFFFAOYSA-N
MW376.11 g/mol
LogP4.72
Rot. Bonds4

About 2-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]oxirane

2-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]oxirane (PubChem CID 14219998) has the molecular formula C9H5F13O and a molecular weight of 376.11 g/mol. Its IUPAC name is 2-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]oxirane.

Molecular Properties

Compound Name2-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]oxirane
PubChem CID14219998
Molecular FormulaC9H5F13O
Molecular Weight376.11 g/mol
Exact Mass376.01
IUPAC Name2-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]oxirane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(CC1CO1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H5F13O/c10-5(11,6(12,13)9(20,21)22)4(7(14,15)16,8(17,18)19)1-3-2-23-3/h3H,1-2H2
InChIKeyOARRIBKBFYYUPS-UHFFFAOYSA-N
XLogP4.72
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.11
LogP ≤ 54.72
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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Related Compounds

(2,2,3,3,4,4,5,5,6,6,7,7,8,9,9,9-Hexadecafluoro-8-(trifluoromethyl)nonyl)oxirane
CID 2776238
2-[2,2,3,3,4,5,5,5-Octafluoro-4-(trifluoromethyl)pentyl]oxirane
CID 2776200
2-[2,2,3,3,4,4,5,5,6,7,7,7-Dodecafluoro-6-(trifluoromethyl)heptyl]oxirane
CID 2776230
(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-Icosafluoro-10-(trifluoromethyl)undecyl)oxirane
CID 4438230
2-[2,3,3,4,4,4-Hexafluoro-2-(trifluoromethyl)butyl]oxirane
CID 2775048
2-(2,2,3,3,4,4,5,5,6,7,7,8,8,9,9,10,10,11,11,11-Icosafluoro-6-methylundecyl)oxirane
CID 18702744
2-(2,2,3,3,4,4,5,5,6,7,7,8,8,9,9,9-Hexadecafluoro-6-methylnonyl)oxirane
CID 19354534
2-(2,2,3,4,4,5,5,5-Octafluoro-3-methylpentyl)oxirane
CID 19707550
2-(2,2,3,4,4,5,5,6,6,7,7,7-Dodecafluoro-3-methylheptyl)oxirane
CID 19707565
2-[2,2,3,3,4,4,5,5,6,6,7,8,8,8-Tetradecafluoro-7-(trifluoromethyl)octyl]oxirane
CID 53648222
2-[2,2,3,3,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Icosafluoro-4-(trifluoromethyl)undecyl]oxirane
CID 53670533
2-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-Octadecafluoro-9-(trifluoromethyl)decyl]oxirane
CID 53773537

Frequently Asked Questions

What is the IUPAC name of 2-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]oxirane?
The IUPAC name of 2-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]oxirane (CID 14219998) is 2-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]oxirane.
What is the SMILES notation for 2-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]oxirane?
The canonical SMILES for 2-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]oxirane is FC(F)(F)C(F)(F)C(F)(F)C(CC1CO1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]oxirane?
The InChIKey is OARRIBKBFYYUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F13O/c10-5(11,6(12,13)9(20,21)22)4(7(14,15)16,8(17,18)19)1-3-2-23-3/h3H,1-2H2.
What are the key properties of 2-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]oxirane?
2-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]oxirane has a molecular weight of 376.11 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]oxirane is sourced from PubChem (CID 14219998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).