butane;1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;2,2-dideuterio-3,3-dimethylbutane;ethane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane)

C40H86F6 — CID 164947304

IUPACbutane;1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;2,2-dideuterio-3,3-dimethylbutane;ethane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane)
SMILESCC.CCC.CCCC.CC[C@H](C)CC(F)(F)F.CC[C@H](C)CC(F)(F)F.[2H]C([2H])(C)C(C)(C)C.[2H]C1(C)CCCC1.[2H]C1(C)CCCCC1
InChIInChI=1S/C7H14.2C6H11F3.C6H12.C6H14.C4H10.C3H8.C2H6/c1-7-5-3-2-4-6-7;2*1-3-5(2)4-6(7,8)9;1-6-4-2-3-5-6;1-5-6(2,3)4;1-3-4-2;1-3-2;1-2/h7H,2-6H2,1H3;2*5H,3-4H2,1-2H3;6H,2-5H2,1H3;5H2,1-4H3;3-4H2,1-2H3;3H2,1-2H3;1-2H3/t;2*5-;;;;;/m.00...../s1/i7D;;;6D;5D2;;;
InChIKeyABFNPGATGBGKSV-HIJBPWMMSA-N
MW685.14 g/mol
LogP17.44
Rot. Bonds5

About butane;1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;2,2-dideuterio-3,3-dimethylbutane;ethane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane)

butane;1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;2,2-dideuterio-3,3-dimethylbutane;ethane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane) (PubChem CID 164947304) has the molecular formula C40H86F6 and a molecular weight of 685.14 g/mol. Its IUPAC name is butane;1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;2,2-dideuterio-3,3-dimethylbutane;ethane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane).

Molecular Properties

Compound Namebutane;1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;2,2-dideuterio-3,3-dimethylbutane;ethane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane)
PubChem CID164947304
Molecular FormulaC40H86F6
Molecular Weight685.14 g/mol
Exact Mass684.69
IUPAC Namebutane;1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;2,2-dideuterio-3,3-dimethylbutane;ethane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane)
SMILESCC.CCC.CCCC.CC[C@H](C)CC(F)(F)F.CC[C@H](C)CC(F)(F)F.[2H]C([2H])(C)C(C)(C)C.[2H]C1(C)CCCC1.[2H]C1(C)CCCCC1
InChIInChI=1S/C7H14.2C6H11F3.C6H12.C6H14.C4H10.C3H8.C2H6/c1-7-5-3-2-4-6-7;2*1-3-5(2)4-6(7,8)9;1-6-4-2-3-5-6;1-5-6(2,3)4;1-3-4-2;1-3-2;1-2/h7H,2-6H2,1H3;2*5H,3-4H2,1-2H3;6H,2-5H2,1H3;5H2,1-4H3;3-4H2,1-2H3;3H2,1-2H3;1-2H3/t;2*5-;;;;;/m.00...../s1/i7D;;;6D;5D2;;;
InChIKeyABFNPGATGBGKSV-HIJBPWMMSA-N
XLogP17.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.14
LogP ≤ 517.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze butane;1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;2,2-dideuterio-3,3-dimethylbutane;ethane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane) with MolForge

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Related Compounds

butane;1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;2-deuterio-2-methylpropane;2,2-dideuteriobutane;2,2-dideuterio-3,3-dimethylbutane;2,2-dideuterio-3-methylbutane;ethane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane)
CID 161299096
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;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
butane;1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;2-deuterio-2-methylpropane;2,2-dideuterio-3,3-dimethylbutane;2,2-dideuterio-3-methylbutane;2,2-dimethylpropane;ethane;8-methylspiro[4.5]decane;2,2,4,4,9-pentamethylspiro[5.5]undecane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane);3,3,9-trimethylspiro[5.5]undecane
CID 167654616
1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;2-deuterio-2-methylpropane;2,2-dideuterio-3,3-dimethylbutane;2,2-dideuterio-3-methylbutane;2,2-dimethylpropane;8-methylspiro[4.5]decane;2,2,4,4,9-pentamethylspiro[5.5]undecane;bis(1,1,1-trifluoro-3-methylpentane);3,3,9-trimethylspiro[5.5]undecane
CID 163800313
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
1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;2,2-dideuterio-3,3-dimethylbutane;1,1-dideuterioethylcyclohexane;1,1-dideuterioethylcyclopentane
CID 159811304
1,1,1-trifluoro-3-methylpentane
CID 21020397
butane;ethane;2-methylpropane;8-methylspiro[4.5]decane;3-methylspiro[5.5]undecane;2,2,4,4,9-pentamethylspiro[5.5]undecane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane);3,3,9-trimethylspiro[5.5]undecane
CID 160744950
butane;1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;2-deuterio-2-methylpropane;2,2-dideuteriobutane;2,2-dideuterio-3,3-dimethylbutane;1,1-dideuterioethylcyclohexane;1,1-dideuterioethylcyclopentane;2,2-dideuterio-3-methylbutane;2,2-dimethylpropane;ethane;8-methylspiro[4.5]decane;propane
CID 159866603
butane;1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;2-deuterio-2-methylpropane;2,2-dideuterio-3,3-dimethylbutane;1,1-dideuterioethylcyclohexane;1,1-dideuterioethylcyclopentane;2,2-dideuterio-3-methylbutane;2,2-dimethylpropane;ethane;8-methylspiro[4.5]decane;propane;3,3,9-trimethylspiro[5.5]undecane
CID 158813947
1,1-difluoro-4-methylcyclohexane;2,2-dimethylpropane;ethane;3-fluoro-3-methylpentane;2-methylbutane;2-methylpropane;propane;1,1,1-trifluoro-2-methylbutane;(3S)-1,1,1-trifluoro-3-methylpentane;1,1,1-trifluoro-2-methylpropane
CID 165087868

Frequently Asked Questions

What is the IUPAC name of butane;1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;2,2-dideuterio-3,3-dimethylbutane;ethane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane)?
The IUPAC name of butane;1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;2,2-dideuterio-3,3-dimethylbutane;ethane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane) (CID 164947304) is butane;1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;2,2-dideuterio-3,3-dimethylbutane;ethane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane).
What is the SMILES notation for butane;1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;2,2-dideuterio-3,3-dimethylbutane;ethane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane)?
The canonical SMILES for butane;1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;2,2-dideuterio-3,3-dimethylbutane;ethane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane) is CC.CCC.CCCC.CC[C@H](C)CC(F)(F)F.CC[C@H](C)CC(F)(F)F.[2H]C([2H])(C)C(C)(C)C.[2H]C1(C)CCCC1.[2H]C1(C)CCCCC1.
What is the InChIKey of butane;1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;2,2-dideuterio-3,3-dimethylbutane;ethane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane)?
The InChIKey is ABFNPGATGBGKSV-HIJBPWMMSA-N. The full InChI is InChI=1S/C7H14.2C6H11F3.C6H12.C6H14.C4H10.C3H8.C2H6/c1-7-5-3-2-4-6-7;2*1-3-5(2)4-6(7,8)9;1-6-4-2-3-5-6;1-5-6(2,3)4;1-3-4-2;1-3-2;1-2/h7H,2-6H2,1H3;2*5H,3-4H2,1-2H3;6H,2-5H2,1H3;5H2,1-4H3;3-4H2,1-2H3;3H2,1-2H3;1-2H3/t;2*5-;;;;;/m.00...../s1/i7D;;;6D;5D2;;;.
What are the key properties of butane;1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;2,2-dideuterio-3,3-dimethylbutane;ethane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane)?
butane;1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;2,2-dideuterio-3,3-dimethylbutane;ethane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane) has a molecular weight of 685.14 g/mol, XLogP of 17.44, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;2,2-dideuterio-3,3-dimethylbutane;ethane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane) is sourced from PubChem (CID 164947304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).