3-deuterio-1,1,1,5,5,5-hexafluoro-2,3,4-trimethylpentane

C8H12F6 — CID 169301185

IUPAC3-deuterio-1,1,1,5,5,5-hexafluoro-2,3,4-trimethylpentane
SMILES[2H]C(C)(C(C)C(F)(F)F)C(C)C(F)(F)F
InChIInChI=1S/C8H12F6/c1-4(5(2)7(9,10)11)6(3)8(12,13)14/h4-6H,1-3H3/i4D
InChIKeyGTOJSTRLUGFOCR-QYKNYGDISA-N
MW223.18 g/mol
LogP4.02
Rot. Bonds2

About 3-deuterio-1,1,1,5,5,5-hexafluoro-2,3,4-trimethylpentane

3-deuterio-1,1,1,5,5,5-hexafluoro-2,3,4-trimethylpentane (PubChem CID 169301185) has the molecular formula C8H12F6 and a molecular weight of 223.18 g/mol. Its IUPAC name is 3-deuterio-1,1,1,5,5,5-hexafluoro-2,3,4-trimethylpentane.

Molecular Properties

Compound Name3-deuterio-1,1,1,5,5,5-hexafluoro-2,3,4-trimethylpentane
PubChem CID169301185
Molecular FormulaC8H12F6
Molecular Weight223.18 g/mol
Exact Mass223.09
IUPAC Name3-deuterio-1,1,1,5,5,5-hexafluoro-2,3,4-trimethylpentane
SMILES[2H]C(C)(C(C)C(F)(F)F)C(C)C(F)(F)F
InChIInChI=1S/C8H12F6/c1-4(5(2)7(9,10)11)6(3)8(12,13)14/h4-6H,1-3H3/i4D
InChIKeyGTOJSTRLUGFOCR-QYKNYGDISA-N
XLogP4.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.18
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,1,1,3,3,3-hexafluoro-2-methylpropane
CID 158463707
(2R)-1,1,1-trifluoro-2,3,3-trimethylbutane
CID 89330096
methane;1,1,1-trifluoro-2,3-dimethylbutane
CID 157393455
(3R)-3-chloro-1,1,1-trifluoro-2-methylbutane
CID 126498580
(2R,3S)-1,1,1,3-tetrafluoro-3-iodo-2-methylpropane
CID 23236245
(2S)-1,1,1-trifluoro-3-iodo-2,4-dimethylpentane
CID 155394559
1-deuterio-1,1,2,2,2-pentafluoroethane
CID 59129850
ethane;1,1,1-trifluoro-2-methylpropane
CID 155727070
5,5,5-trifluoro-3,4-dimethylpent-1-ene
CID 162565604
(2S)-1,1,1-trifluoro-2-methyl-3-(trifluoromethyl)pentane
CID 162578568
1,1,1-trifluoro-2,3,3,5-tetramethyl-4-propan-2-ylhexane
CID 170180258
3-ethyl-1,1,1-trifluoro-2,4-dimethylpentane
CID 166136871

Frequently Asked Questions

What is the IUPAC name of 3-deuterio-1,1,1,5,5,5-hexafluoro-2,3,4-trimethylpentane?
The IUPAC name of 3-deuterio-1,1,1,5,5,5-hexafluoro-2,3,4-trimethylpentane (CID 169301185) is 3-deuterio-1,1,1,5,5,5-hexafluoro-2,3,4-trimethylpentane.
What is the SMILES notation for 3-deuterio-1,1,1,5,5,5-hexafluoro-2,3,4-trimethylpentane?
The canonical SMILES for 3-deuterio-1,1,1,5,5,5-hexafluoro-2,3,4-trimethylpentane is [2H]C(C)(C(C)C(F)(F)F)C(C)C(F)(F)F.
What is the InChIKey of 3-deuterio-1,1,1,5,5,5-hexafluoro-2,3,4-trimethylpentane?
The InChIKey is GTOJSTRLUGFOCR-QYKNYGDISA-N. The full InChI is InChI=1S/C8H12F6/c1-4(5(2)7(9,10)11)6(3)8(12,13)14/h4-6H,1-3H3/i4D.
What are the key properties of 3-deuterio-1,1,1,5,5,5-hexafluoro-2,3,4-trimethylpentane?
3-deuterio-1,1,1,5,5,5-hexafluoro-2,3,4-trimethylpentane has a molecular weight of 223.18 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuterio-1,1,1,5,5,5-hexafluoro-2,3,4-trimethylpentane is sourced from PubChem (CID 169301185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).