1-(fluoromethyl)-4,5-di(propan-2-yl)-2-oxabicyclo[2.1.1]hexane

C12H21FO — CID 176610694

IUPAC1-(fluoromethyl)-4,5-di(propan-2-yl)-2-oxabicyclo[2.1.1]hexane
SMILESCC(C)C1C2(CF)CC1(C(C)C)CO2
InChIInChI=1S/C12H21FO/c1-8(2)10-11(9(3)4)5-12(10,6-13)14-7-11/h8-10H,5-7H2,1-4H3
InChIKeyPEERWKSUUDXTFD-UHFFFAOYSA-N
MW200.30 g/mol
LogP3.04
Rot. Bonds3

About 1-(fluoromethyl)-4,5-di(propan-2-yl)-2-oxabicyclo[2.1.1]hexane

1-(fluoromethyl)-4,5-di(propan-2-yl)-2-oxabicyclo[2.1.1]hexane (PubChem CID 176610694) has the molecular formula C12H21FO and a molecular weight of 200.30 g/mol. Its IUPAC name is 1-(fluoromethyl)-4,5-di(propan-2-yl)-2-oxabicyclo[2.1.1]hexane.

Molecular Properties

Compound Name1-(fluoromethyl)-4,5-di(propan-2-yl)-2-oxabicyclo[2.1.1]hexane
PubChem CID176610694
Molecular FormulaC12H21FO
Molecular Weight200.30 g/mol
Exact Mass200.16
IUPAC Name1-(fluoromethyl)-4,5-di(propan-2-yl)-2-oxabicyclo[2.1.1]hexane
SMILESCC(C)C1C2(CF)CC1(C(C)C)CO2
InChIInChI=1S/C12H21FO/c1-8(2)10-11(9(3)4)5-12(10,6-13)14-7-11/h8-10H,5-7H2,1-4H3
InChIKeyPEERWKSUUDXTFD-UHFFFAOYSA-N
XLogP3.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.30
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(fluoromethyl)-4,5-di(propan-2-yl)-2-oxabicyclo[2.1.1]hexane?
The IUPAC name of 1-(fluoromethyl)-4,5-di(propan-2-yl)-2-oxabicyclo[2.1.1]hexane (CID 176610694) is 1-(fluoromethyl)-4,5-di(propan-2-yl)-2-oxabicyclo[2.1.1]hexane.
What is the SMILES notation for 1-(fluoromethyl)-4,5-di(propan-2-yl)-2-oxabicyclo[2.1.1]hexane?
The canonical SMILES for 1-(fluoromethyl)-4,5-di(propan-2-yl)-2-oxabicyclo[2.1.1]hexane is CC(C)C1C2(CF)CC1(C(C)C)CO2.
What is the InChIKey of 1-(fluoromethyl)-4,5-di(propan-2-yl)-2-oxabicyclo[2.1.1]hexane?
The InChIKey is PEERWKSUUDXTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FO/c1-8(2)10-11(9(3)4)5-12(10,6-13)14-7-11/h8-10H,5-7H2,1-4H3.
What are the key properties of 1-(fluoromethyl)-4,5-di(propan-2-yl)-2-oxabicyclo[2.1.1]hexane?
1-(fluoromethyl)-4,5-di(propan-2-yl)-2-oxabicyclo[2.1.1]hexane has a molecular weight of 200.30 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(fluoromethyl)-4,5-di(propan-2-yl)-2-oxabicyclo[2.1.1]hexane is sourced from PubChem (CID 176610694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).