2-[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(trifluoromethyl)decyl]oxirane

C13H7F19O — CID 139918549

IUPAC2-[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(trifluoromethyl)decyl]oxirane
SMILESFC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC1CO1
InChIInChI=1S/C13H7F19O/c14-5(15,2-1-4-3-33-4)7(17,18)9(21,22)11(25,26)10(23,24)8(19,20)6(16,12(27,28)29)13(30,31)32/h4H,1-3H2
InChIKeyOOLVYPWTJORFFC-UHFFFAOYSA-N
MW540.16 g/mol
LogP6.81
Rot. Bonds9

About 2-[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(trifluoromethyl)decyl]oxirane

2-[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(trifluoromethyl)decyl]oxirane (PubChem CID 139918549) has the molecular formula C13H7F19O and a molecular weight of 540.16 g/mol. Its IUPAC name is 2-[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(trifluoromethyl)decyl]oxirane.

Molecular Properties

Compound Name2-[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(trifluoromethyl)decyl]oxirane
PubChem CID139918549
Molecular FormulaC13H7F19O
Molecular Weight540.16 g/mol
Exact Mass540.02
IUPAC Name2-[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(trifluoromethyl)decyl]oxirane
SMILESFC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC1CO1
InChIInChI=1S/C13H7F19O/c14-5(15,2-1-4-3-33-4)7(17,18)9(21,22)11(25,26)10(23,24)8(19,20)6(16,12(27,28)29)13(30,31)32/h4H,1-3H2
InChIKeyOOLVYPWTJORFFC-UHFFFAOYSA-N
XLogP6.81
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.16
LogP ≤ 56.81
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-(3,3,4,4,5,5,6,6-octafluorohexyl)oxirane
CID 123662716
2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononoxymethyl)oxirane
CID 141482094
2-(7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-pentacosafluorooctadecoxymethyl)oxirane
CID 14877773
(2R)-2-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)oxirane
CID 89213921
2,2,3,3,4,4,5,5,6,6,7,8,8,8-tetradecafluoro-7-(trifluoromethyl)octan-1-ol
CID 139794551
7,7,8,8,9,9,10,10,11,12,12,12-dodecafluoro-11-(trifluoromethyl)dodecan-1-ol
CID 54057329
2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctyl)oxirane
CID 173040236
2-[[1,1,2,2,3,3,4,4-octafluoro-6-(oxiran-2-ylmethoxy)hexoxy]methyl]oxirane
CID 176897353
[3,3,4,4,5,5,6,6,7,8,8,8-dodecafluoro-7-(trifluoromethyl)octyl]-trimethoxysilane
CID 25261174
2-(2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-3-methylnonyl)oxirane
CID 19707572
[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecyl]-trimethoxysilane
CID 25261329
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-9-[2,2,3,3,4,4,5,5,6,6,7,7,8,9,9,9-hexadecafluoro-8-(trifluoromethyl)nonoxy]-2-(trifluoromethyl)nonane
CID 141408599

Frequently Asked Questions

What is the IUPAC name of 2-[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(trifluoromethyl)decyl]oxirane?
The IUPAC name of 2-[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(trifluoromethyl)decyl]oxirane (CID 139918549) is 2-[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(trifluoromethyl)decyl]oxirane.
What is the SMILES notation for 2-[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(trifluoromethyl)decyl]oxirane?
The canonical SMILES for 2-[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(trifluoromethyl)decyl]oxirane is FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC1CO1.
What is the InChIKey of 2-[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(trifluoromethyl)decyl]oxirane?
The InChIKey is OOLVYPWTJORFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F19O/c14-5(15,2-1-4-3-33-4)7(17,18)9(21,22)11(25,26)10(23,24)8(19,20)6(16,12(27,28)29)13(30,31)32/h4H,1-3H2.
What are the key properties of 2-[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(trifluoromethyl)decyl]oxirane?
2-[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(trifluoromethyl)decyl]oxirane has a molecular weight of 540.16 g/mol, XLogP of 6.81, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(trifluoromethyl)decyl]oxirane is sourced from PubChem (CID 139918549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).