2-(2-methoxyethoxy)butane;4-methyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane

C21H35F3O2 — CID 91444187

IUPAC2-(2-methoxyethoxy)butane;4-methyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane
SMILESCC1(C(F)(F)F)CC2CC1C1C3CCC(C3)C21.CCC(C)OCCOC
InChIInChI=1S/C14H19F3.C7H16O2/c1-13(14(15,16)17)6-9-5-10(13)12-8-3-2-7(4-8)11(9)12;1-4-7(2)9-6-5-8-3/h7-12H,2-6H2,1H3;7H,4-6H2,1-3H3
InChIKeyBSMUFWLJVMOOPM-UHFFFAOYSA-N
MW376.50 g/mol
LogP5.70
Rot. Bonds5

About 2-(2-methoxyethoxy)butane;4-methyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane

2-(2-methoxyethoxy)butane;4-methyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane (PubChem CID 91444187) has the molecular formula C21H35F3O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)butane;4-methyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane.

Molecular Properties

Compound Name2-(2-methoxyethoxy)butane;4-methyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane
PubChem CID91444187
Molecular FormulaC21H35F3O2
Molecular Weight376.50 g/mol
Exact Mass376.26
IUPAC Name2-(2-methoxyethoxy)butane;4-methyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane
SMILESCC1(C(F)(F)F)CC2CC1C1C3CCC(C3)C21.CCC(C)OCCOC
InChIInChI=1S/C14H19F3.C7H16O2/c1-13(14(15,16)17)6-9-5-10(13)12-8-3-2-7(4-8)11(9)12;1-4-7(2)9-6-5-8-3/h7-12H,2-6H2,1H3;7H,4-6H2,1-3H3
InChIKeyBSMUFWLJVMOOPM-UHFFFAOYSA-N
XLogP5.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Related Compounds

ethane;2-(2-methoxyethoxy)butane
CID 168922397
(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate
CID 90731930
2-butan-2-yloxy-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 58040820
1-(2-butan-2-yloxyethyl)-2-methylcyclobutane
CID 123980845
4-ethoxy-4-ethyltetracyclo[6.2.1.13,6.02,7]dodecane
CID 90005074
dimethoxy(dimethyl)silane;4-fluoro-4-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane
CID 91505287
1,1-difluoro-3-[5-(2-methoxyethoxy)hexan-2-yl]cyclobutane
CID 155281757
acetaldehyde;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 144931340
2-[3-[2-(2-butan-2-yloxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 58820936
(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 2,2-dimethylbutanoate
CID 158300857
(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-tert-butyl-4,4-dimethylpentanoate
CID 123413634
(11S,14S)-3-methylpentacyclo[7.6.2.04,6.011,17.014,16]heptadecan-3-ol
CID 163869940

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)butane;4-methyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane?
The IUPAC name of 2-(2-methoxyethoxy)butane;4-methyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane (CID 91444187) is 2-(2-methoxyethoxy)butane;4-methyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane.
What is the SMILES notation for 2-(2-methoxyethoxy)butane;4-methyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane?
The canonical SMILES for 2-(2-methoxyethoxy)butane;4-methyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane is CC1(C(F)(F)F)CC2CC1C1C3CCC(C3)C21.CCC(C)OCCOC.
What is the InChIKey of 2-(2-methoxyethoxy)butane;4-methyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane?
The InChIKey is BSMUFWLJVMOOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3.C7H16O2/c1-13(14(15,16)17)6-9-5-10(13)12-8-3-2-7(4-8)11(9)12;1-4-7(2)9-6-5-8-3/h7-12H,2-6H2,1H3;7H,4-6H2,1-3H3.
What are the key properties of 2-(2-methoxyethoxy)butane;4-methyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane?
2-(2-methoxyethoxy)butane;4-methyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane has a molecular weight of 376.50 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethoxy)butane;4-methyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane is sourced from PubChem (CID 91444187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).