1,1-difluoro-3-propan-2-ylcyclobutane;1-methyl-3-propan-2-ylbicyclo[1.1.1]pentane;1-methyl-1-propan-2-ylcyclobutane;1-propan-2-ylbicyclo[1.1.1]pentane;propan-2-ylcyclobutane;2-propan-2-ylspiro[2.2]pentane

C47H86F2 — CID 157394127

IUPAC1,1-difluoro-3-propan-2-ylcyclobutane;1-methyl-3-propan-2-ylbicyclo[1.1.1]pentane;1-methyl-1-propan-2-ylcyclobutane;1-propan-2-ylbicyclo[1.1.1]pentane;propan-2-ylcyclobutane;2-propan-2-ylspiro[2.2]pentane
SMILESCC(C)C1(C)CCC1.CC(C)C12CC(C)(C1)C2.CC(C)C12CC(C1)C2.CC(C)C1CC(F)(F)C1.CC(C)C1CC12CC2.CC(C)C1CCC1
InChIInChI=1S/C9H16.2C8H14.C8H16.C7H12F2.C7H14/c1-7(2)9-4-8(3,5-9)6-9;1-6(2)8-3-7(4-8)5-8;1-6(2)7-5-8(7)3-4-8;1-7(2)8(3)5-4-6-8;1-5(2)6-3-7(8,9)4-6;1-6(2)7-4-3-5-7/h7H,4-6H2,1-3H3;2*6-7H,3-5H2,1-2H3;7H,4-6H2,1-3H3;5-6H,3-4H2,1-2H3;6-7H,3-5H2,1-2H3
InChIKeyBMJDMLXMYSUKKA-UHFFFAOYSA-N
MW689.20 g/mol
LogP15.68
Rot. Bonds6

About 1,1-difluoro-3-propan-2-ylcyclobutane;1-methyl-3-propan-2-ylbicyclo[1.1.1]pentane;1-methyl-1-propan-2-ylcyclobutane;1-propan-2-ylbicyclo[1.1.1]pentane;propan-2-ylcyclobutane;2-propan-2-ylspiro[2.2]pentane

1,1-difluoro-3-propan-2-ylcyclobutane;1-methyl-3-propan-2-ylbicyclo[1.1.1]pentane;1-methyl-1-propan-2-ylcyclobutane;1-propan-2-ylbicyclo[1.1.1]pentane;propan-2-ylcyclobutane;2-propan-2-ylspiro[2.2]pentane (PubChem CID 157394127) has the molecular formula C47H86F2 and a molecular weight of 689.20 g/mol. Its IUPAC name is 1,1-difluoro-3-propan-2-ylcyclobutane;1-methyl-3-propan-2-ylbicyclo[1.1.1]pentane;1-methyl-1-propan-2-ylcyclobutane;1-propan-2-ylbicyclo[1.1.1]pentane;propan-2-ylcyclobutane;2-propan-2-ylspiro[2.2]pentane.

Molecular Properties

Compound Name1,1-difluoro-3-propan-2-ylcyclobutane;1-methyl-3-propan-2-ylbicyclo[1.1.1]pentane;1-methyl-1-propan-2-ylcyclobutane;1-propan-2-ylbicyclo[1.1.1]pentane;propan-2-ylcyclobutane;2-propan-2-ylspiro[2.2]pentane
PubChem CID157394127
Molecular FormulaC47H86F2
Molecular Weight689.20 g/mol
Exact Mass688.67
IUPAC Name1,1-difluoro-3-propan-2-ylcyclobutane;1-methyl-3-propan-2-ylbicyclo[1.1.1]pentane;1-methyl-1-propan-2-ylcyclobutane;1-propan-2-ylbicyclo[1.1.1]pentane;propan-2-ylcyclobutane;2-propan-2-ylspiro[2.2]pentane
SMILESCC(C)C1(C)CCC1.CC(C)C12CC(C)(C1)C2.CC(C)C12CC(C1)C2.CC(C)C1CC(F)(F)C1.CC(C)C1CC12CC2.CC(C)C1CCC1
InChIInChI=1S/C9H16.2C8H14.C8H16.C7H12F2.C7H14/c1-7(2)9-4-8(3,5-9)6-9;1-6(2)8-3-7(4-8)5-8;1-6(2)7-5-8(7)3-4-8;1-7(2)8(3)5-4-6-8;1-5(2)6-3-7(8,9)4-6;1-6(2)7-4-3-5-7/h7H,4-6H2,1-3H3;2*6-7H,3-5H2,1-2H3;7H,4-6H2,1-3H3;5-6H,3-4H2,1-2H3;6-7H,3-5H2,1-2H3
InChIKeyBMJDMLXMYSUKKA-UHFFFAOYSA-N
XLogP15.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.20
LogP ≤ 515.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1,1-difluoro-3-propan-2-ylcyclobutane;1-methyl-3-propan-2-ylbicyclo[1.1.1]pentane;1-methyl-1-propan-2-ylcyclobutane;1-propan-2-ylbicyclo[1.1.1]pentane;propan-2-ylcyclobutane;2-propan-2-ylspiro[2.2]pentane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-3-propan-2-ylcyclobutane;1-methyl-3-propan-2-ylbicyclo[1.1.1]pentane;1-methyl-1-propan-2-ylcyclobutane;1-propan-2-ylbicyclo[1.1.1]pentane;propan-2-ylcyclobutane;2-propan-2-ylspiro[2.2]pentane?
The IUPAC name of 1,1-difluoro-3-propan-2-ylcyclobutane;1-methyl-3-propan-2-ylbicyclo[1.1.1]pentane;1-methyl-1-propan-2-ylcyclobutane;1-propan-2-ylbicyclo[1.1.1]pentane;propan-2-ylcyclobutane;2-propan-2-ylspiro[2.2]pentane (CID 157394127) is 1,1-difluoro-3-propan-2-ylcyclobutane;1-methyl-3-propan-2-ylbicyclo[1.1.1]pentane;1-methyl-1-propan-2-ylcyclobutane;1-propan-2-ylbicyclo[1.1.1]pentane;propan-2-ylcyclobutane;2-propan-2-ylspiro[2.2]pentane.
What is the SMILES notation for 1,1-difluoro-3-propan-2-ylcyclobutane;1-methyl-3-propan-2-ylbicyclo[1.1.1]pentane;1-methyl-1-propan-2-ylcyclobutane;1-propan-2-ylbicyclo[1.1.1]pentane;propan-2-ylcyclobutane;2-propan-2-ylspiro[2.2]pentane?
The canonical SMILES for 1,1-difluoro-3-propan-2-ylcyclobutane;1-methyl-3-propan-2-ylbicyclo[1.1.1]pentane;1-methyl-1-propan-2-ylcyclobutane;1-propan-2-ylbicyclo[1.1.1]pentane;propan-2-ylcyclobutane;2-propan-2-ylspiro[2.2]pentane is CC(C)C1(C)CCC1.CC(C)C12CC(C)(C1)C2.CC(C)C12CC(C1)C2.CC(C)C1CC(F)(F)C1.CC(C)C1CC12CC2.CC(C)C1CCC1.
What is the InChIKey of 1,1-difluoro-3-propan-2-ylcyclobutane;1-methyl-3-propan-2-ylbicyclo[1.1.1]pentane;1-methyl-1-propan-2-ylcyclobutane;1-propan-2-ylbicyclo[1.1.1]pentane;propan-2-ylcyclobutane;2-propan-2-ylspiro[2.2]pentane?
The InChIKey is BMJDMLXMYSUKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16.2C8H14.C8H16.C7H12F2.C7H14/c1-7(2)9-4-8(3,5-9)6-9;1-6(2)8-3-7(4-8)5-8;1-6(2)7-5-8(7)3-4-8;1-7(2)8(3)5-4-6-8;1-5(2)6-3-7(8,9)4-6;1-6(2)7-4-3-5-7/h7H,4-6H2,1-3H3;2*6-7H,3-5H2,1-2H3;7H,4-6H2,1-3H3;5-6H,3-4H2,1-2H3;6-7H,3-5H2,1-2H3.
What are the key properties of 1,1-difluoro-3-propan-2-ylcyclobutane;1-methyl-3-propan-2-ylbicyclo[1.1.1]pentane;1-methyl-1-propan-2-ylcyclobutane;1-propan-2-ylbicyclo[1.1.1]pentane;propan-2-ylcyclobutane;2-propan-2-ylspiro[2.2]pentane?
1,1-difluoro-3-propan-2-ylcyclobutane;1-methyl-3-propan-2-ylbicyclo[1.1.1]pentane;1-methyl-1-propan-2-ylcyclobutane;1-propan-2-ylbicyclo[1.1.1]pentane;propan-2-ylcyclobutane;2-propan-2-ylspiro[2.2]pentane has a molecular weight of 689.20 g/mol, XLogP of 15.68, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-3-propan-2-ylcyclobutane;1-methyl-3-propan-2-ylbicyclo[1.1.1]pentane;1-methyl-1-propan-2-ylcyclobutane;1-propan-2-ylbicyclo[1.1.1]pentane;propan-2-ylcyclobutane;2-propan-2-ylspiro[2.2]pentane is sourced from PubChem (CID 157394127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).