1,1,1-trideuterio-4,4-difluoro-2,2-bis(trideuteriomethyl)pentane

C7H14F2 — CID 122425054

IUPAC1,1,1-trideuterio-4,4-difluoro-2,2-bis(trideuteriomethyl)pentane
SMILES[2H]C([2H])([2H])C(CC(C)(F)F)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C7H14F2/c1-6(2,3)5-7(4,8)9/h5H2,1-4H3/i1D3,2D3,3D3
InChIKeyBFRHXBOJKALNFP-GQALSZNTSA-N
MW145.24 g/mol
LogP3.08
Rot. Bonds1

About 1,1,1-trideuterio-4,4-difluoro-2,2-bis(trideuteriomethyl)pentane

1,1,1-trideuterio-4,4-difluoro-2,2-bis(trideuteriomethyl)pentane (PubChem CID 122425054) has the molecular formula C7H14F2 and a molecular weight of 145.24 g/mol. Its IUPAC name is 1,1,1-trideuterio-4,4-difluoro-2,2-bis(trideuteriomethyl)pentane.

Molecular Properties

Compound Name1,1,1-trideuterio-4,4-difluoro-2,2-bis(trideuteriomethyl)pentane
PubChem CID122425054
Molecular FormulaC7H14F2
Molecular Weight145.24 g/mol
Exact Mass145.16
IUPAC Name1,1,1-trideuterio-4,4-difluoro-2,2-bis(trideuteriomethyl)pentane
SMILES[2H]C([2H])([2H])C(CC(C)(F)F)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C7H14F2/c1-6(2,3)5-7(4,8)9/h5H2,1-4H3/i1D3,2D3,3D3
InChIKeyBFRHXBOJKALNFP-GQALSZNTSA-N
XLogP3.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.24
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trideuterio-4,4-difluoro-2,2-bis(trideuteriomethyl)pentane?
The IUPAC name of 1,1,1-trideuterio-4,4-difluoro-2,2-bis(trideuteriomethyl)pentane (CID 122425054) is 1,1,1-trideuterio-4,4-difluoro-2,2-bis(trideuteriomethyl)pentane.
What is the SMILES notation for 1,1,1-trideuterio-4,4-difluoro-2,2-bis(trideuteriomethyl)pentane?
The canonical SMILES for 1,1,1-trideuterio-4,4-difluoro-2,2-bis(trideuteriomethyl)pentane is [2H]C([2H])([2H])C(CC(C)(F)F)(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of 1,1,1-trideuterio-4,4-difluoro-2,2-bis(trideuteriomethyl)pentane?
The InChIKey is BFRHXBOJKALNFP-GQALSZNTSA-N. The full InChI is InChI=1S/C7H14F2/c1-6(2,3)5-7(4,8)9/h5H2,1-4H3/i1D3,2D3,3D3.
What are the key properties of 1,1,1-trideuterio-4,4-difluoro-2,2-bis(trideuteriomethyl)pentane?
1,1,1-trideuterio-4,4-difluoro-2,2-bis(trideuteriomethyl)pentane has a molecular weight of 145.24 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trideuterio-4,4-difluoro-2,2-bis(trideuteriomethyl)pentane is sourced from PubChem (CID 122425054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).