3-tert-butylbicyclo[1.1.1]pentan-1-amine;(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)methanol;1-tert-butyl-3-methyladamantane;1,1,1-trifluoro-2,3,3-trimethylbutan-2-ol;1,1,1-trifluoro-2,4,4-trimethylpentan-2-ol;bis(2,3,3-trimethylbutan-2-ol);2,2,3-trimethylpentan-3-ol

C71H139F6NO6 — CID 163543378

IUPAC3-tert-butylbicyclo[1.1.1]pentan-1-amine;(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)methanol;1-tert-butyl-3-methyladamantane;1,1,1-trifluoro-2,3,3-trimethylbutan-2-ol;1,1,1-trifluoro-2,4,4-trimethylpentan-2-ol;bis(2,3,3-trimethylbutan-2-ol);2,2,3-trimethylpentan-3-ol
SMILESCC(C)(C)C(C)(C)O.CC(C)(C)C(C)(C)O.CC(C)(C)C(C)(O)C(F)(F)F.CC(C)(C)C12CC(CO)(C1)C2.CC(C)(C)C12CC(N)(C1)C2.CC(C)(C)CC(C)(O)C(F)(F)F.CC12CC3CC(C1)CC(C(C)(C)C)(C3)C2.CCC(C)(O)C(C)(C)C
InChIInChI=1S/C15H26.C10H18O.C9H17N.C8H15F3O.C8H18O.C7H13F3O.2C7H16O/c1-13(2,3)15-8-11-5-12(9-15)7-14(4,6-11)10-15;1-8(2,3)10-4-9(5-10,6-10)7-11;1-7(2,3)8-4-9(10,5-8)6-8;1-6(2,3)5-7(4,12)8(9,10)11;1-6-8(5,9)7(2,3)4;1-5(2,3)6(4,11)7(8,9)10;2*1-6(2,3)7(4,5)8/h11-12H,5-10H2,1-4H3;11H,4-7H2,1-3H3;4-6,10H2,1-3H3;12H,5H2,1-4H3;9H,6H2,1-5H3;11H,1-4H3;2*8H,1-5H3
InChIKeyFCZMNDOFCKNURZ-UHFFFAOYSA-N
MW1216.88 g/mol
LogP19.63
Rot. Bonds3

About 3-tert-butylbicyclo[1.1.1]pentan-1-amine;(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)methanol;1-tert-butyl-3-methyladamantane;1,1,1-trifluoro-2,3,3-trimethylbutan-2-ol;1,1,1-trifluoro-2,4,4-trimethylpentan-2-ol;bis(2,3,3-trimethylbutan-2-ol);2,2,3-trimethylpentan-3-ol

3-tert-butylbicyclo[1.1.1]pentan-1-amine;(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)methanol;1-tert-butyl-3-methyladamantane;1,1,1-trifluoro-2,3,3-trimethylbutan-2-ol;1,1,1-trifluoro-2,4,4-trimethylpentan-2-ol;bis(2,3,3-trimethylbutan-2-ol);2,2,3-trimethylpentan-3-ol (PubChem CID 163543378) has the molecular formula C71H139F6NO6 and a molecular weight of 1216.88 g/mol. Its IUPAC name is 3-tert-butylbicyclo[1.1.1]pentan-1-amine;(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)methanol;1-tert-butyl-3-methyladamantane;1,1,1-trifluoro-2,3,3-trimethylbutan-2-ol;1,1,1-trifluoro-2,4,4-trimethylpentan-2-ol;bis(2,3,3-trimethylbutan-2-ol);2,2,3-trimethylpentan-3-ol.

Molecular Properties

Compound Name3-tert-butylbicyclo[1.1.1]pentan-1-amine;(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)methanol;1-tert-butyl-3-methyladamantane;1,1,1-trifluoro-2,3,3-trimethylbutan-2-ol;1,1,1-trifluoro-2,4,4-trimethylpentan-2-ol;bis(2,3,3-trimethylbutan-2-ol);2,2,3-trimethylpentan-3-ol
PubChem CID163543378
Molecular FormulaC71H139F6NO6
Molecular Weight1216.88 g/mol
Exact Mass1216.05
IUPAC Name3-tert-butylbicyclo[1.1.1]pentan-1-amine;(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)methanol;1-tert-butyl-3-methyladamantane;1,1,1-trifluoro-2,3,3-trimethylbutan-2-ol;1,1,1-trifluoro-2,4,4-trimethylpentan-2-ol;bis(2,3,3-trimethylbutan-2-ol);2,2,3-trimethylpentan-3-ol
SMILESCC(C)(C)C(C)(C)O.CC(C)(C)C(C)(C)O.CC(C)(C)C(C)(O)C(F)(F)F.CC(C)(C)C12CC(CO)(C1)C2.CC(C)(C)C12CC(N)(C1)C2.CC(C)(C)CC(C)(O)C(F)(F)F.CC12CC3CC(C1)CC(C(C)(C)C)(C3)C2.CCC(C)(O)C(C)(C)C
InChIInChI=1S/C15H26.C10H18O.C9H17N.C8H15F3O.C8H18O.C7H13F3O.2C7H16O/c1-13(2,3)15-8-11-5-12(9-15)7-14(4,6-11)10-15;1-8(2,3)10-4-9(5-10,6-10)7-11;1-7(2,3)8-4-9(10,5-8)6-8;1-6(2,3)5-7(4,12)8(9,10)11;1-6-8(5,9)7(2,3)4;1-5(2,3)6(4,11)7(8,9)10;2*1-6(2,3)7(4,5)8/h11-12H,5-10H2,1-4H3;11H,4-7H2,1-3H3;4-6,10H2,1-3H3;12H,5H2,1-4H3;9H,6H2,1-5H3;11H,1-4H3;2*8H,1-5H3
InChIKeyFCZMNDOFCKNURZ-UHFFFAOYSA-N
XLogP19.63
TPSA147.40 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001216.88
LogP ≤ 519.63
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 3-tert-butylbicyclo[1.1.1]pentan-1-amine;(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)methanol;1-tert-butyl-3-methyladamantane;1,1,1-trifluoro-2,3,3-trimethylbutan-2-ol;1,1,1-trifluoro-2,4,4-trimethylpentan-2-ol;bis(2,3,3-trimethylbutan-2-ol);2,2,3-trimethylpentan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butylbicyclo[1.1.1]pentan-1-amine;(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)methanol;1-tert-butyl-3-methyladamantane;1,1,1-trifluoro-2,3,3-trimethylbutan-2-ol;1,1,1-trifluoro-2,4,4-trimethylpentan-2-ol;bis(2,3,3-trimethylbutan-2-ol);2,2,3-trimethylpentan-3-ol?
The IUPAC name of 3-tert-butylbicyclo[1.1.1]pentan-1-amine;(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)methanol;1-tert-butyl-3-methyladamantane;1,1,1-trifluoro-2,3,3-trimethylbutan-2-ol;1,1,1-trifluoro-2,4,4-trimethylpentan-2-ol;bis(2,3,3-trimethylbutan-2-ol);2,2,3-trimethylpentan-3-ol (CID 163543378) is 3-tert-butylbicyclo[1.1.1]pentan-1-amine;(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)methanol;1-tert-butyl-3-methyladamantane;1,1,1-trifluoro-2,3,3-trimethylbutan-2-ol;1,1,1-trifluoro-2,4,4-trimethylpentan-2-ol;bis(2,3,3-trimethylbutan-2-ol);2,2,3-trimethylpentan-3-ol.
What is the SMILES notation for 3-tert-butylbicyclo[1.1.1]pentan-1-amine;(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)methanol;1-tert-butyl-3-methyladamantane;1,1,1-trifluoro-2,3,3-trimethylbutan-2-ol;1,1,1-trifluoro-2,4,4-trimethylpentan-2-ol;bis(2,3,3-trimethylbutan-2-ol);2,2,3-trimethylpentan-3-ol?
The canonical SMILES for 3-tert-butylbicyclo[1.1.1]pentan-1-amine;(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)methanol;1-tert-butyl-3-methyladamantane;1,1,1-trifluoro-2,3,3-trimethylbutan-2-ol;1,1,1-trifluoro-2,4,4-trimethylpentan-2-ol;bis(2,3,3-trimethylbutan-2-ol);2,2,3-trimethylpentan-3-ol is CC(C)(C)C(C)(C)O.CC(C)(C)C(C)(C)O.CC(C)(C)C(C)(O)C(F)(F)F.CC(C)(C)C12CC(CO)(C1)C2.CC(C)(C)C12CC(N)(C1)C2.CC(C)(C)CC(C)(O)C(F)(F)F.CC12CC3CC(C1)CC(C(C)(C)C)(C3)C2.CCC(C)(O)C(C)(C)C.
What is the InChIKey of 3-tert-butylbicyclo[1.1.1]pentan-1-amine;(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)methanol;1-tert-butyl-3-methyladamantane;1,1,1-trifluoro-2,3,3-trimethylbutan-2-ol;1,1,1-trifluoro-2,4,4-trimethylpentan-2-ol;bis(2,3,3-trimethylbutan-2-ol);2,2,3-trimethylpentan-3-ol?
The InChIKey is FCZMNDOFCKNURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26.C10H18O.C9H17N.C8H15F3O.C8H18O.C7H13F3O.2C7H16O/c1-13(2,3)15-8-11-5-12(9-15)7-14(4,6-11)10-15;1-8(2,3)10-4-9(5-10,6-10)7-11;1-7(2,3)8-4-9(10,5-8)6-8;1-6(2,3)5-7(4,12)8(9,10)11;1-6-8(5,9)7(2,3)4;1-5(2,3)6(4,11)7(8,9)10;2*1-6(2,3)7(4,5)8/h11-12H,5-10H2,1-4H3;11H,4-7H2,1-3H3;4-6,10H2,1-3H3;12H,5H2,1-4H3;9H,6H2,1-5H3;11H,1-4H3;2*8H,1-5H3.
What are the key properties of 3-tert-butylbicyclo[1.1.1]pentan-1-amine;(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)methanol;1-tert-butyl-3-methyladamantane;1,1,1-trifluoro-2,3,3-trimethylbutan-2-ol;1,1,1-trifluoro-2,4,4-trimethylpentan-2-ol;bis(2,3,3-trimethylbutan-2-ol);2,2,3-trimethylpentan-3-ol?
3-tert-butylbicyclo[1.1.1]pentan-1-amine;(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)methanol;1-tert-butyl-3-methyladamantane;1,1,1-trifluoro-2,3,3-trimethylbutan-2-ol;1,1,1-trifluoro-2,4,4-trimethylpentan-2-ol;bis(2,3,3-trimethylbutan-2-ol);2,2,3-trimethylpentan-3-ol has a molecular weight of 1216.88 g/mol, XLogP of 19.63, 3 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylbicyclo[1.1.1]pentan-1-amine;(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)methanol;1-tert-butyl-3-methyladamantane;1,1,1-trifluoro-2,3,3-trimethylbutan-2-ol;1,1,1-trifluoro-2,4,4-trimethylpentan-2-ol;bis(2,3,3-trimethylbutan-2-ol);2,2,3-trimethylpentan-3-ol is sourced from PubChem (CID 163543378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).