2-[2,2,4,4,4-pentafluoro-3-(trifluoromethyl)butyl]oxirane

C7H6F8O — CID 58659971

IUPAC2-[2,2,4,4,4-pentafluoro-3-(trifluoromethyl)butyl]oxirane
SMILESFC(F)(F)C(C(F)(F)F)C(F)(F)CC1CO1
InChIInChI=1S/C7H6F8O/c8-5(9,1-3-2-16-3)4(6(10,11)12)7(13,14)15/h3-4H,1-2H2
InChIKeyIBNDAODUQRKBEE-UHFFFAOYSA-N
MW258.11 g/mol
LogP3.15
Rot. Bonds3

About 2-[2,2,4,4,4-pentafluoro-3-(trifluoromethyl)butyl]oxirane

2-[2,2,4,4,4-pentafluoro-3-(trifluoromethyl)butyl]oxirane (PubChem CID 58659971) has the molecular formula C7H6F8O and a molecular weight of 258.11 g/mol. Its IUPAC name is 2-[2,2,4,4,4-pentafluoro-3-(trifluoromethyl)butyl]oxirane.

Molecular Properties

Compound Name2-[2,2,4,4,4-pentafluoro-3-(trifluoromethyl)butyl]oxirane
PubChem CID58659971
Molecular FormulaC7H6F8O
Molecular Weight258.11 g/mol
Exact Mass258.03
IUPAC Name2-[2,2,4,4,4-pentafluoro-3-(trifluoromethyl)butyl]oxirane
SMILESFC(F)(F)C(C(F)(F)F)C(F)(F)CC1CO1
InChIInChI=1S/C7H6F8O/c8-5(9,1-3-2-16-3)4(6(10,11)12)7(13,14)15/h3-4H,1-2H2
InChIKeyIBNDAODUQRKBEE-UHFFFAOYSA-N
XLogP3.15
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.11
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2,2-trifluoroethyl)oxirane
CID 2782635
(2R)-2-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)oxirane
CID 89213921
(2S)-2-[(2R)-3-bromo-2-chloro-2,3,3-trifluoropropyl]oxirane
CID 7145783
1-[1,2,2-trifluoro-2-[5-(2,2,3,4,4,4-hexafluorobutyl)-1,4-dioxan-2-yl]ethyl]pyrrolidine
CID 137452160
(2R)-2-(2,2-dimethylpropyl)oxirane
CID 15053925
(2S)-2-[(2S)-2,3,3,3-tetrafluoro-2-(trifluoromethoxy)propyl]oxirane
CID 40501241
1-[1,2,2-trifluoro-2-[5-(2,2,3,4,4,4-hexafluorobutyl)-1,4-dioxan-2-yl]ethyl]-4-(trifluoromethyl)piperazine
CID 137452158
2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctyl)oxirane
CID 173040236
2-(2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-3-methylnonyl)oxirane
CID 19707572
2-[2,2-bis(oxiran-2-ylmethyl)butyl]oxirane
CID 140676181
2-[[2-[1,1,1,2,2,3,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-yl]oxy-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane
CID 139908403
2-(2,2,2-triazidoethyl)oxirane
CID 141321901

Frequently Asked Questions

What is the IUPAC name of 2-[2,2,4,4,4-pentafluoro-3-(trifluoromethyl)butyl]oxirane?
The IUPAC name of 2-[2,2,4,4,4-pentafluoro-3-(trifluoromethyl)butyl]oxirane (CID 58659971) is 2-[2,2,4,4,4-pentafluoro-3-(trifluoromethyl)butyl]oxirane.
What is the SMILES notation for 2-[2,2,4,4,4-pentafluoro-3-(trifluoromethyl)butyl]oxirane?
The canonical SMILES for 2-[2,2,4,4,4-pentafluoro-3-(trifluoromethyl)butyl]oxirane is FC(F)(F)C(C(F)(F)F)C(F)(F)CC1CO1.
What is the InChIKey of 2-[2,2,4,4,4-pentafluoro-3-(trifluoromethyl)butyl]oxirane?
The InChIKey is IBNDAODUQRKBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F8O/c8-5(9,1-3-2-16-3)4(6(10,11)12)7(13,14)15/h3-4H,1-2H2.
What are the key properties of 2-[2,2,4,4,4-pentafluoro-3-(trifluoromethyl)butyl]oxirane?
2-[2,2,4,4,4-pentafluoro-3-(trifluoromethyl)butyl]oxirane has a molecular weight of 258.11 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2,4,4,4-pentafluoro-3-(trifluoromethyl)butyl]oxirane is sourced from PubChem (CID 58659971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).