3-tert-butyl-1,1-difluorocyclobutane;3-tert-butyl-3-methyloxetane;4-tert-butyloxane;3-tert-butyloxetane;3-tert-butyloxolane;1,1-difluoro-3,3-dimethylbutane;1,1-diisocyano-3-methylcyclobutane;2,2-dimethylbutane;ethane;bis(1-fluoro-3-methylcyclobutane);bis(1-isocyano-1,3-dimethylcyclobutane)

C93H182F6N4O4 — CID 158607659

IUPAC3-tert-butyl-1,1-difluorocyclobutane;3-tert-butyl-3-methyloxetane;4-tert-butyloxane;3-tert-butyloxetane;3-tert-butyloxolane;1,1-difluoro-3,3-dimethylbutane;1,1-diisocyano-3-methylcyclobutane;2,2-dimethylbutane;ethane;bis(1-fluoro-3-methylcyclobutane);bis(1-isocyano-1,3-dimethylcyclobutane)
SMILESCC.CC.CC.CC.CC.CC(C)(C)C1(C)COC1.CC(C)(C)C1CC(F)(F)C1.CC(C)(C)C1CCOC1.CC(C)(C)C1CCOCC1.CC(C)(C)C1COC1.CC(C)(C)CC(F)F.CC1CC(F)C1.CC1CC(F)C1.CCC(C)(C)C.[C-]#[N+]C1(C)CC(C)C1.[C-]#[N+]C1(C)CC(C)C1.[C-]#[N+]C1([N+]#[C-])CC(C)C1
InChIInChI=1S/C9H18O.C8H14F2.2C8H16O.C7H8N2.2C7H11N.C7H14O.C6H12F2.C6H14.2C5H9F.5C2H6/c1-9(2,3)8-4-6-10-7-5-8;1-7(2,3)6-4-8(9,10)5-6;1-7(2,3)8(4)5-9-6-8;1-8(2,3)7-4-5-9-6-7;1-6-4-7(5-6,8-2)9-3;2*1-6-4-7(2,5-6)8-3;1-7(2,3)6-4-8-5-6;1-6(2,3)4-5(7)8;1-5-6(2,3)4;2*1-4-2-5(6)3-4;5*1-2/h8H,4-7H2,1-3H3;6H,4-5H2,1-3H3;5-6H2,1-4H3;7H,4-6H2,1-3H3;6H,4-5H2,1H3;2*6H,4-5H2,1-2H3;6H,4-5H2,1-3H3;5H,4H2,1-3H3;5H2,1-4H3;2*4-5H,2-3H2,1H3;5*1-2H3
InChIKeyHWKYELPIZCSHSI-UHFFFAOYSA-N
MW1534.49 g/mol
LogP31.26
Rot. Bonds1

About 3-tert-butyl-1,1-difluorocyclobutane;3-tert-butyl-3-methyloxetane;4-tert-butyloxane;3-tert-butyloxetane;3-tert-butyloxolane;1,1-difluoro-3,3-dimethylbutane;1,1-diisocyano-3-methylcyclobutane;2,2-dimethylbutane;ethane;bis(1-fluoro-3-methylcyclobutane);bis(1-isocyano-1,3-dimethylcyclobutane)

3-tert-butyl-1,1-difluorocyclobutane;3-tert-butyl-3-methyloxetane;4-tert-butyloxane;3-tert-butyloxetane;3-tert-butyloxolane;1,1-difluoro-3,3-dimethylbutane;1,1-diisocyano-3-methylcyclobutane;2,2-dimethylbutane;ethane;bis(1-fluoro-3-methylcyclobutane);bis(1-isocyano-1,3-dimethylcyclobutane) (PubChem CID 158607659) has the molecular formula C93H182F6N4O4 and a molecular weight of 1534.49 g/mol. Its IUPAC name is 3-tert-butyl-1,1-difluorocyclobutane;3-tert-butyl-3-methyloxetane;4-tert-butyloxane;3-tert-butyloxetane;3-tert-butyloxolane;1,1-difluoro-3,3-dimethylbutane;1,1-diisocyano-3-methylcyclobutane;2,2-dimethylbutane;ethane;bis(1-fluoro-3-methylcyclobutane);bis(1-isocyano-1,3-dimethylcyclobutane).

Molecular Properties

Compound Name3-tert-butyl-1,1-difluorocyclobutane;3-tert-butyl-3-methyloxetane;4-tert-butyloxane;3-tert-butyloxetane;3-tert-butyloxolane;1,1-difluoro-3,3-dimethylbutane;1,1-diisocyano-3-methylcyclobutane;2,2-dimethylbutane;ethane;bis(1-fluoro-3-methylcyclobutane);bis(1-isocyano-1,3-dimethylcyclobutane)
PubChem CID158607659
Molecular FormulaC93H182F6N4O4
Molecular Weight1534.49 g/mol
Exact Mass1533.41
IUPAC Name3-tert-butyl-1,1-difluorocyclobutane;3-tert-butyl-3-methyloxetane;4-tert-butyloxane;3-tert-butyloxetane;3-tert-butyloxolane;1,1-difluoro-3,3-dimethylbutane;1,1-diisocyano-3-methylcyclobutane;2,2-dimethylbutane;ethane;bis(1-fluoro-3-methylcyclobutane);bis(1-isocyano-1,3-dimethylcyclobutane)
SMILESCC.CC.CC.CC.CC.CC(C)(C)C1(C)COC1.CC(C)(C)C1CC(F)(F)C1.CC(C)(C)C1CCOC1.CC(C)(C)C1CCOCC1.CC(C)(C)C1COC1.CC(C)(C)CC(F)F.CC1CC(F)C1.CC1CC(F)C1.CCC(C)(C)C.[C-]#[N+]C1(C)CC(C)C1.[C-]#[N+]C1(C)CC(C)C1.[C-]#[N+]C1([N+]#[C-])CC(C)C1
InChIInChI=1S/C9H18O.C8H14F2.2C8H16O.C7H8N2.2C7H11N.C7H14O.C6H12F2.C6H14.2C5H9F.5C2H6/c1-9(2,3)8-4-6-10-7-5-8;1-7(2,3)6-4-8(9,10)5-6;1-7(2,3)8(4)5-9-6-8;1-8(2,3)7-4-5-9-6-7;1-6-4-7(5-6,8-2)9-3;2*1-6-4-7(2,5-6)8-3;1-7(2,3)6-4-8-5-6;1-6(2,3)4-5(7)8;1-5-6(2,3)4;2*1-4-2-5(6)3-4;5*1-2/h8H,4-7H2,1-3H3;6H,4-5H2,1-3H3;5-6H2,1-4H3;7H,4-6H2,1-3H3;6H,4-5H2,1H3;2*6H,4-5H2,1-2H3;6H,4-5H2,1-3H3;5H,4H2,1-3H3;5H2,1-4H3;2*4-5H,2-3H2,1H3;5*1-2H3
InChIKeyHWKYELPIZCSHSI-UHFFFAOYSA-N
XLogP31.26
TPSA54.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001534.49
LogP ≤ 531.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 3-tert-butyl-1,1-difluorocyclobutane;3-tert-butyl-3-methyloxetane;4-tert-butyloxane;3-tert-butyloxetane;3-tert-butyloxolane;1,1-difluoro-3,3-dimethylbutane;1,1-diisocyano-3-methylcyclobutane;2,2-dimethylbutane;ethane;bis(1-fluoro-3-methylcyclobutane);bis(1-isocyano-1,3-dimethylcyclobutane) with MolForge

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Related Compounds

3-tert-butyl-1,1-difluorocyclobutane;1-fluoro-3-methylcyclobutane;propane
CID 161305433
4-tert-butyloxane;3-tert-butyloxetane;ethane;(3R)-3-methyloxolane;(3S)-3-methyloxolane
CID 162123422
4-tert-butyloxane;4-tert-butyloxepane;3-tert-butyloxetane;3-tert-butyloxolane;3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane
CID 158021151
3-tert-butyloxolane;ethane;propan-2-ylcyclobutane
CID 160519713
4-tert-butyloxane;cis-(1R,3S)-1-fluoro-3-methylcyclopentane;(2S,4S)-2,4-dimethyloxane;(2R,4R)-2,4-dimethyloxane;ethane;(2R,4R)-2-ethyl-4-methyloxane
CID 158908504
4-(2-methylbutan-2-yl)oxane
CID 91527752
tert-butylcyclohexane;3-tert-butyloxane;3-tert-butyloxetane;3-tert-butyloxolane;2-(2,2-dimethylpropyl)-1,4-dioxane;methane
CID 158307014
tert-butylcyclobutane;tert-butylcyclohexane;tert-butylcyclopropane;3-tert-butyloxane;3-tert-butyloxolane;2,2-dimethylpropylcyclopropane;3-(2,2-dimethylpropyl)oxetane
CID 162060129
1,1-difluoro-3-(3-methylpentan-3-yl)cyclobutane
CID 146177848
1-tert-butyl-3-methylcyclobutane;ethane;propane
CID 143337581
2-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylbutanoic acid
CID 79901467
(3S,4S)-3-fluoro-4-methyloxane;molecular hydrogen
CID 177003690

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1,1-difluorocyclobutane;3-tert-butyl-3-methyloxetane;4-tert-butyloxane;3-tert-butyloxetane;3-tert-butyloxolane;1,1-difluoro-3,3-dimethylbutane;1,1-diisocyano-3-methylcyclobutane;2,2-dimethylbutane;ethane;bis(1-fluoro-3-methylcyclobutane);bis(1-isocyano-1,3-dimethylcyclobutane)?
The IUPAC name of 3-tert-butyl-1,1-difluorocyclobutane;3-tert-butyl-3-methyloxetane;4-tert-butyloxane;3-tert-butyloxetane;3-tert-butyloxolane;1,1-difluoro-3,3-dimethylbutane;1,1-diisocyano-3-methylcyclobutane;2,2-dimethylbutane;ethane;bis(1-fluoro-3-methylcyclobutane);bis(1-isocyano-1,3-dimethylcyclobutane) (CID 158607659) is 3-tert-butyl-1,1-difluorocyclobutane;3-tert-butyl-3-methyloxetane;4-tert-butyloxane;3-tert-butyloxetane;3-tert-butyloxolane;1,1-difluoro-3,3-dimethylbutane;1,1-diisocyano-3-methylcyclobutane;2,2-dimethylbutane;ethane;bis(1-fluoro-3-methylcyclobutane);bis(1-isocyano-1,3-dimethylcyclobutane).
What is the SMILES notation for 3-tert-butyl-1,1-difluorocyclobutane;3-tert-butyl-3-methyloxetane;4-tert-butyloxane;3-tert-butyloxetane;3-tert-butyloxolane;1,1-difluoro-3,3-dimethylbutane;1,1-diisocyano-3-methylcyclobutane;2,2-dimethylbutane;ethane;bis(1-fluoro-3-methylcyclobutane);bis(1-isocyano-1,3-dimethylcyclobutane)?
The canonical SMILES for 3-tert-butyl-1,1-difluorocyclobutane;3-tert-butyl-3-methyloxetane;4-tert-butyloxane;3-tert-butyloxetane;3-tert-butyloxolane;1,1-difluoro-3,3-dimethylbutane;1,1-diisocyano-3-methylcyclobutane;2,2-dimethylbutane;ethane;bis(1-fluoro-3-methylcyclobutane);bis(1-isocyano-1,3-dimethylcyclobutane) is CC.CC.CC.CC.CC.CC(C)(C)C1(C)COC1.CC(C)(C)C1CC(F)(F)C1.CC(C)(C)C1CCOC1.CC(C)(C)C1CCOCC1.CC(C)(C)C1COC1.CC(C)(C)CC(F)F.CC1CC(F)C1.CC1CC(F)C1.CCC(C)(C)C.[C-]#[N+]C1(C)CC(C)C1.[C-]#[N+]C1(C)CC(C)C1.[C-]#[N+]C1([N+]#[C-])CC(C)C1.
What is the InChIKey of 3-tert-butyl-1,1-difluorocyclobutane;3-tert-butyl-3-methyloxetane;4-tert-butyloxane;3-tert-butyloxetane;3-tert-butyloxolane;1,1-difluoro-3,3-dimethylbutane;1,1-diisocyano-3-methylcyclobutane;2,2-dimethylbutane;ethane;bis(1-fluoro-3-methylcyclobutane);bis(1-isocyano-1,3-dimethylcyclobutane)?
The InChIKey is HWKYELPIZCSHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O.C8H14F2.2C8H16O.C7H8N2.2C7H11N.C7H14O.C6H12F2.C6H14.2C5H9F.5C2H6/c1-9(2,3)8-4-6-10-7-5-8;1-7(2,3)6-4-8(9,10)5-6;1-7(2,3)8(4)5-9-6-8;1-8(2,3)7-4-5-9-6-7;1-6-4-7(5-6,8-2)9-3;2*1-6-4-7(2,5-6)8-3;1-7(2,3)6-4-8-5-6;1-6(2,3)4-5(7)8;1-5-6(2,3)4;2*1-4-2-5(6)3-4;5*1-2/h8H,4-7H2,1-3H3;6H,4-5H2,1-3H3;5-6H2,1-4H3;7H,4-6H2,1-3H3;6H,4-5H2,1H3;2*6H,4-5H2,1-2H3;6H,4-5H2,1-3H3;5H,4H2,1-3H3;5H2,1-4H3;2*4-5H,2-3H2,1H3;5*1-2H3.
What are the key properties of 3-tert-butyl-1,1-difluorocyclobutane;3-tert-butyl-3-methyloxetane;4-tert-butyloxane;3-tert-butyloxetane;3-tert-butyloxolane;1,1-difluoro-3,3-dimethylbutane;1,1-diisocyano-3-methylcyclobutane;2,2-dimethylbutane;ethane;bis(1-fluoro-3-methylcyclobutane);bis(1-isocyano-1,3-dimethylcyclobutane)?
3-tert-butyl-1,1-difluorocyclobutane;3-tert-butyl-3-methyloxetane;4-tert-butyloxane;3-tert-butyloxetane;3-tert-butyloxolane;1,1-difluoro-3,3-dimethylbutane;1,1-diisocyano-3-methylcyclobutane;2,2-dimethylbutane;ethane;bis(1-fluoro-3-methylcyclobutane);bis(1-isocyano-1,3-dimethylcyclobutane) has a molecular weight of 1534.49 g/mol, XLogP of 31.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1,1-difluorocyclobutane;3-tert-butyl-3-methyloxetane;4-tert-butyloxane;3-tert-butyloxetane;3-tert-butyloxolane;1,1-difluoro-3,3-dimethylbutane;1,1-diisocyano-3-methylcyclobutane;2,2-dimethylbutane;ethane;bis(1-fluoro-3-methylcyclobutane);bis(1-isocyano-1,3-dimethylcyclobutane) is sourced from PubChem (CID 158607659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).