2-ethyl-1,4,4,5,6,6,7,8,8,9,9,10,10-tridecafluoro-2,3-dimethyladamantane

C14H11F13 — CID 126572586

IUPAC2-ethyl-1,4,4,5,6,6,7,8,8,9,9,10,10-tridecafluoro-2,3-dimethyladamantane
SMILESCCC1(C)C2(C)C(F)(F)C3(F)C(F)(F)C(F)(C2(F)F)C(F)(F)C1(F)C3(F)F
InChIInChI=1S/C14H11F13/c1-4-5(2)6(3)10(18,19)8(16)12(22,23)7(5,15)13(24,25)9(17,11(6,20)21)14(8,26)27/h4H2,1-3H3
InChIKeyBNNJRJSYWDOZTC-UHFFFAOYSA-N
MW426.22 g/mol
LogP5.75
Rot. Bonds1

About 2-ethyl-1,4,4,5,6,6,7,8,8,9,9,10,10-tridecafluoro-2,3-dimethyladamantane

2-ethyl-1,4,4,5,6,6,7,8,8,9,9,10,10-tridecafluoro-2,3-dimethyladamantane (PubChem CID 126572586) has the molecular formula C14H11F13 and a molecular weight of 426.22 g/mol. Its IUPAC name is 2-ethyl-1,4,4,5,6,6,7,8,8,9,9,10,10-tridecafluoro-2,3-dimethyladamantane.

Molecular Properties

Compound Name2-ethyl-1,4,4,5,6,6,7,8,8,9,9,10,10-tridecafluoro-2,3-dimethyladamantane
PubChem CID126572586
Molecular FormulaC14H11F13
Molecular Weight426.22 g/mol
Exact Mass426.07
IUPAC Name2-ethyl-1,4,4,5,6,6,7,8,8,9,9,10,10-tridecafluoro-2,3-dimethyladamantane
SMILESCCC1(C)C2(C)C(F)(F)C3(F)C(F)(F)C(F)(C2(F)F)C(F)(F)C1(F)C3(F)F
InChIInChI=1S/C14H11F13/c1-4-5(2)6(3)10(18,19)8(16)12(22,23)7(5,15)13(24,25)9(17,11(6,20)21)14(8,26)27/h4H2,1-3H3
InChIKeyBNNJRJSYWDOZTC-UHFFFAOYSA-N
XLogP5.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.22
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 2-ethyl-1,4,4,5,6,6,7,8,8,9,9,10,10-tridecafluoro-2,3-dimethyladamantane with MolForge

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Related Compounds

1,3-diethyl-2,2,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoroadamantane
CID 59330502
2-ethyl-1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoroadamantan-2-ol
CID 139988827
1,2,2,3,4,4,5,6,6,7,8,8,9,9-tetradecafluoro-10,10-dimethyladamantane
CID 87665387
1,1-diethyl-2,2-difluoro-3,3-dimethylcyclopropane
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3-ethyl-2,2,3,4,4-pentamethyl-1-oxo-1λ5-phosphetan-1-amine
CID 57375367
(1S,3S,5S,6S)-1,2,2,3,4,4,5,6,7,7-decafluorotricyclo[3.2.0.03,6]heptane
CID 10446006
1,1-difluoro-2,2,3,3-tetramethylcyclopropane
CID 576606
1-ethyl-2,2-difluoro-3,3-dimethyl-1-(trifluoromethyl)cyclopropane
CID 121274032
2,3-diethyl-2,3-dimethylaziridine
CID 90693190
1-bromo-2,2,3,3,4,5,5,6,6,7,7-undecafluorobicyclo[2.2.1]heptane
CID 23235262
1-ethyl-2,2-difluoro-3,3-dimethyl-1-(1,1,1-trifluoropropan-2-yl)cyclopropane
CID 121274176
1,1,2,2,3,4,4,5-octafluoro-3,5-dimethylcyclopentane
CID 89333717

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1,4,4,5,6,6,7,8,8,9,9,10,10-tridecafluoro-2,3-dimethyladamantane?
The IUPAC name of 2-ethyl-1,4,4,5,6,6,7,8,8,9,9,10,10-tridecafluoro-2,3-dimethyladamantane (CID 126572586) is 2-ethyl-1,4,4,5,6,6,7,8,8,9,9,10,10-tridecafluoro-2,3-dimethyladamantane.
What is the SMILES notation for 2-ethyl-1,4,4,5,6,6,7,8,8,9,9,10,10-tridecafluoro-2,3-dimethyladamantane?
The canonical SMILES for 2-ethyl-1,4,4,5,6,6,7,8,8,9,9,10,10-tridecafluoro-2,3-dimethyladamantane is CCC1(C)C2(C)C(F)(F)C3(F)C(F)(F)C(F)(C2(F)F)C(F)(F)C1(F)C3(F)F.
What is the InChIKey of 2-ethyl-1,4,4,5,6,6,7,8,8,9,9,10,10-tridecafluoro-2,3-dimethyladamantane?
The InChIKey is BNNJRJSYWDOZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F13/c1-4-5(2)6(3)10(18,19)8(16)12(22,23)7(5,15)13(24,25)9(17,11(6,20)21)14(8,26)27/h4H2,1-3H3.
What are the key properties of 2-ethyl-1,4,4,5,6,6,7,8,8,9,9,10,10-tridecafluoro-2,3-dimethyladamantane?
2-ethyl-1,4,4,5,6,6,7,8,8,9,9,10,10-tridecafluoro-2,3-dimethyladamantane has a molecular weight of 426.22 g/mol, XLogP of 5.75, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1,4,4,5,6,6,7,8,8,9,9,10,10-tridecafluoro-2,3-dimethyladamantane is sourced from PubChem (CID 126572586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).