2-deuterio-2-methylpropane;2,2-dideuteriobutane;2-methylpropane;1,1,1-trifluoro-2-methylpropane

C16H37F3 — CID 165052307

IUPAC2-deuterio-2-methylpropane;2,2-dideuteriobutane;2-methylpropane;1,1,1-trifluoro-2-methylpropane
SMILESCC(C)C.CC(C)C(F)(F)F.[2H]C(C)(C)C.[2H]C([2H])(C)CC
InChIInChI=1S/C4H7F3.3C4H10/c1-3(2)4(5,6)7;2*1-4(2)3;1-3-4-2/h3H,1-2H3;2*4H,1-3H3;3-4H2,1-2H3/i;4D;;3D2
InChIKeyPVXYKHNZPOJRHT-LWYGOCSSSA-N
MW289.48 g/mol
LogP7.34
Rot. Bonds1

About 2-deuterio-2-methylpropane;2,2-dideuteriobutane;2-methylpropane;1,1,1-trifluoro-2-methylpropane

2-deuterio-2-methylpropane;2,2-dideuteriobutane;2-methylpropane;1,1,1-trifluoro-2-methylpropane (PubChem CID 165052307) has the molecular formula C16H37F3 and a molecular weight of 289.48 g/mol. Its IUPAC name is 2-deuterio-2-methylpropane;2,2-dideuteriobutane;2-methylpropane;1,1,1-trifluoro-2-methylpropane.

Molecular Properties

Compound Name2-deuterio-2-methylpropane;2,2-dideuteriobutane;2-methylpropane;1,1,1-trifluoro-2-methylpropane
PubChem CID165052307
Molecular FormulaC16H37F3
Molecular Weight289.48 g/mol
Exact Mass289.30
IUPAC Name2-deuterio-2-methylpropane;2,2-dideuteriobutane;2-methylpropane;1,1,1-trifluoro-2-methylpropane
SMILESCC(C)C.CC(C)C(F)(F)F.[2H]C(C)(C)C.[2H]C([2H])(C)CC
InChIInChI=1S/C4H7F3.3C4H10/c1-3(2)4(5,6)7;2*1-4(2)3;1-3-4-2/h3H,1-2H3;2*4H,1-3H3;3-4H2,1-2H3/i;4D;;3D2
InChIKeyPVXYKHNZPOJRHT-LWYGOCSSSA-N
XLogP7.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.48
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

butane;bis(2-deuterio-2-methylpropane);2,2-dideuteriobutane;2,2-dideuteriopropane;3,3-difluoropentane;2-fluoropentane;tris(2-methylpropane);tris(pentane);propane;1,1,1-trifluoro-2-methylpropane
CID 158762119
butane;2-deuterio-2-methylpropane;2-deuterio-1,1,1-trifluoro-2-methylpropane;2,2-dideuteriobutane;ethane;2-methylbutane;2-methylpropane;pentane;propane;1,1,1-trifluoro-2,2-dimethylpropane;1,1,1-trifluoro-2-methylbutane;1,1,1-trifluoro-2-methylpropane
CID 163680100
ethane;1,1,1-trifluoro-2-methylpropane
CID 155727070
butane;1-deuterio-1-methylcyclohexane;2-deuterio-2-methylpropane;2-deuterio-1,1,1-trifluoro-2-methylpropane;2,2-dideuteriobutane;ethane;2-methylpropane;pentane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane);1,1,1-trifluoro-2-methylpropane
CID 159527713
fluoromethane;2-methylpropane;1,1,1-trifluoropropane
CID 161219441
butane;1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;bis(2-deuterio-2-methylpropane);2,2-dideuteriobutane;2,2-dideuterio-3,3-dimethylbutane;2,2-dideuterio-3-methylbutane;ethane;2-methylpropane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane)
CID 165069934
butane;2-deuterio-2-methylpropane;2,2-dideuteriobutane;2,2-dimethylpentane;ethane;2-methylbutane;2-methylpentane;2-methylpropane;pentane;propane;1,1,1-trifluoro-2-methylbutane;1,1,1-trifluoro-2-methylpentane;bis((3S)-1,1,1-trifluoro-3-methylpentane)
CID 161473561
(2R)-1,1,1-trifluoropentan-2-amine
CID 56604220
(3S)-3-fluoro-2,3-dimethylhexane
CID 169026252
3-deuterio-1,1,1,5,5,5-hexafluoro-2,3,4-trimethylpentane
CID 169301185
butane;1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;2-deuterio-2-methylpropane;2-deuterio-1,1,1-trifluoro-2-methylpropane;2,2-dideuteriobutane;ethane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;2-methylbutane;2-methylpropane;pentane;propane;1,1,1-trifluoro-2,2-dimethylpropane;1,1,1-trifluorohexane;1,1,1-trifluoro-2-methylbutane;bis((3S)-1,1,1-trifluoro-3-methylpentane);1,1,1-trifluoro-2-methylpropane
CID 163620302
(3R)-2-methyl-3-(trifluoromethyl)hexane
CID 122598619

Frequently Asked Questions

What is the IUPAC name of 2-deuterio-2-methylpropane;2,2-dideuteriobutane;2-methylpropane;1,1,1-trifluoro-2-methylpropane?
The IUPAC name of 2-deuterio-2-methylpropane;2,2-dideuteriobutane;2-methylpropane;1,1,1-trifluoro-2-methylpropane (CID 165052307) is 2-deuterio-2-methylpropane;2,2-dideuteriobutane;2-methylpropane;1,1,1-trifluoro-2-methylpropane.
What is the SMILES notation for 2-deuterio-2-methylpropane;2,2-dideuteriobutane;2-methylpropane;1,1,1-trifluoro-2-methylpropane?
The canonical SMILES for 2-deuterio-2-methylpropane;2,2-dideuteriobutane;2-methylpropane;1,1,1-trifluoro-2-methylpropane is CC(C)C.CC(C)C(F)(F)F.[2H]C(C)(C)C.[2H]C([2H])(C)CC.
What is the InChIKey of 2-deuterio-2-methylpropane;2,2-dideuteriobutane;2-methylpropane;1,1,1-trifluoro-2-methylpropane?
The InChIKey is PVXYKHNZPOJRHT-LWYGOCSSSA-N. The full InChI is InChI=1S/C4H7F3.3C4H10/c1-3(2)4(5,6)7;2*1-4(2)3;1-3-4-2/h3H,1-2H3;2*4H,1-3H3;3-4H2,1-2H3/i;4D;;3D2.
What are the key properties of 2-deuterio-2-methylpropane;2,2-dideuteriobutane;2-methylpropane;1,1,1-trifluoro-2-methylpropane?
2-deuterio-2-methylpropane;2,2-dideuteriobutane;2-methylpropane;1,1,1-trifluoro-2-methylpropane has a molecular weight of 289.48 g/mol, XLogP of 7.34, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuterio-2-methylpropane;2,2-dideuteriobutane;2-methylpropane;1,1,1-trifluoro-2-methylpropane is sourced from PubChem (CID 165052307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).