3-tert-butyl-1,1-difluorocyclobutane;1-tert-butyl-2-methoxycyclopropane;1-tert-butyl-3-methylcyclobutane;3-tert-butyl-1-methylpyrrolidine

C34H67F2NO — CID 163737827

IUPAC3-tert-butyl-1,1-difluorocyclobutane;1-tert-butyl-2-methoxycyclopropane;1-tert-butyl-3-methylcyclobutane;3-tert-butyl-1-methylpyrrolidine
SMILESCC(C)(C)C1CC(F)(F)C1.CC1CC(C(C)(C)C)C1.CN1CCC(C(C)(C)C)C1.COC1CC1C(C)(C)C
InChIInChI=1S/C9H19N.C9H18.C8H14F2.C8H16O/c1-9(2,3)8-5-6-10(4)7-8;1-7-5-8(6-7)9(2,3)4;1-7(2,3)6-4-8(9,10)5-6;1-8(2,3)6-5-7(6)9-4/h8H,5-7H2,1-4H3;7-8H,5-6H2,1-4H3;6H,4-5H2,1-3H3;6-7H,5H2,1-4H3
InChIKeyLFEIDYDDKQIGLU-UHFFFAOYSA-N
MW543.91 g/mol
LogP10.21
Rot. Bonds1

About 3-tert-butyl-1,1-difluorocyclobutane;1-tert-butyl-2-methoxycyclopropane;1-tert-butyl-3-methylcyclobutane;3-tert-butyl-1-methylpyrrolidine

3-tert-butyl-1,1-difluorocyclobutane;1-tert-butyl-2-methoxycyclopropane;1-tert-butyl-3-methylcyclobutane;3-tert-butyl-1-methylpyrrolidine (PubChem CID 163737827) has the molecular formula C34H67F2NO and a molecular weight of 543.91 g/mol. Its IUPAC name is 3-tert-butyl-1,1-difluorocyclobutane;1-tert-butyl-2-methoxycyclopropane;1-tert-butyl-3-methylcyclobutane;3-tert-butyl-1-methylpyrrolidine.

Molecular Properties

Compound Name3-tert-butyl-1,1-difluorocyclobutane;1-tert-butyl-2-methoxycyclopropane;1-tert-butyl-3-methylcyclobutane;3-tert-butyl-1-methylpyrrolidine
PubChem CID163737827
Molecular FormulaC34H67F2NO
Molecular Weight543.91 g/mol
Exact Mass543.52
IUPAC Name3-tert-butyl-1,1-difluorocyclobutane;1-tert-butyl-2-methoxycyclopropane;1-tert-butyl-3-methylcyclobutane;3-tert-butyl-1-methylpyrrolidine
SMILESCC(C)(C)C1CC(F)(F)C1.CC1CC(C(C)(C)C)C1.CN1CCC(C(C)(C)C)C1.COC1CC1C(C)(C)C
InChIInChI=1S/C9H19N.C9H18.C8H14F2.C8H16O/c1-9(2,3)8-5-6-10(4)7-8;1-7-5-8(6-7)9(2,3)4;1-7(2,3)6-4-8(9,10)5-6;1-8(2,3)6-5-7(6)9-4/h8H,5-7H2,1-4H3;7-8H,5-6H2,1-4H3;6H,4-5H2,1-3H3;6-7H,5H2,1-4H3
InChIKeyLFEIDYDDKQIGLU-UHFFFAOYSA-N
XLogP10.21
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.91
LogP ≤ 510.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1,1-difluorocyclobutane;1-tert-butyl-2-methoxycyclopropane;1-tert-butyl-3-methylcyclobutane;3-tert-butyl-1-methylpyrrolidine?
The IUPAC name of 3-tert-butyl-1,1-difluorocyclobutane;1-tert-butyl-2-methoxycyclopropane;1-tert-butyl-3-methylcyclobutane;3-tert-butyl-1-methylpyrrolidine (CID 163737827) is 3-tert-butyl-1,1-difluorocyclobutane;1-tert-butyl-2-methoxycyclopropane;1-tert-butyl-3-methylcyclobutane;3-tert-butyl-1-methylpyrrolidine.
What is the SMILES notation for 3-tert-butyl-1,1-difluorocyclobutane;1-tert-butyl-2-methoxycyclopropane;1-tert-butyl-3-methylcyclobutane;3-tert-butyl-1-methylpyrrolidine?
The canonical SMILES for 3-tert-butyl-1,1-difluorocyclobutane;1-tert-butyl-2-methoxycyclopropane;1-tert-butyl-3-methylcyclobutane;3-tert-butyl-1-methylpyrrolidine is CC(C)(C)C1CC(F)(F)C1.CC1CC(C(C)(C)C)C1.CN1CCC(C(C)(C)C)C1.COC1CC1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-1,1-difluorocyclobutane;1-tert-butyl-2-methoxycyclopropane;1-tert-butyl-3-methylcyclobutane;3-tert-butyl-1-methylpyrrolidine?
The InChIKey is LFEIDYDDKQIGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N.C9H18.C8H14F2.C8H16O/c1-9(2,3)8-5-6-10(4)7-8;1-7-5-8(6-7)9(2,3)4;1-7(2,3)6-4-8(9,10)5-6;1-8(2,3)6-5-7(6)9-4/h8H,5-7H2,1-4H3;7-8H,5-6H2,1-4H3;6H,4-5H2,1-3H3;6-7H,5H2,1-4H3.
What are the key properties of 3-tert-butyl-1,1-difluorocyclobutane;1-tert-butyl-2-methoxycyclopropane;1-tert-butyl-3-methylcyclobutane;3-tert-butyl-1-methylpyrrolidine?
3-tert-butyl-1,1-difluorocyclobutane;1-tert-butyl-2-methoxycyclopropane;1-tert-butyl-3-methylcyclobutane;3-tert-butyl-1-methylpyrrolidine has a molecular weight of 543.91 g/mol, XLogP of 10.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1,1-difluorocyclobutane;1-tert-butyl-2-methoxycyclopropane;1-tert-butyl-3-methylcyclobutane;3-tert-butyl-1-methylpyrrolidine is sourced from PubChem (CID 163737827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).