butane;2,2-dimethylpropane;ethane;fluoromethane;methane;bis(2-methylbutane);1-methyl-4-phenylbenzene;2-methylpropane;pentane;propane;toluene;1,1,1-trifluoroethane

C57H112F4 — CID 160610124

IUPACbutane;2,2-dimethylpropane;ethane;fluoromethane;methane;bis(2-methylbutane);1-methyl-4-phenylbenzene;2-methylpropane;pentane;propane;toluene;1,1,1-trifluoroethane
SMILESC.CC.CC(C)(C)C.CC(C)C.CC(F)(F)F.CCC.CCC(C)C.CCC(C)C.CCCC.CCCCC.CF.Cc1ccc(-c2ccccc2)cc1.Cc1ccccc1
InChIInChI=1S/C13H12.C7H8.4C5H12.2C4H10.C3H8.C2H3F3.C2H6.CH3F.CH4/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-7-5-3-2-4-6-7;1-5(2,3)4;2*1-4-5(2)3;1-3-5-4-2;1-4(2)3;1-3-4-2;1-3-2;1-2(3,4)5;2*1-2;/h2-10H,1H3;2-6H,1H3;1-4H3;2*5H,4H2,1-3H3;3-5H2,1-2H3;4H,1-3H3;3-4H2,1-2H3;3H2,1-2H3;1H3;1-2H3;1H3;1H4
InChIKeyRFKFCTWWEUZDLA-UHFFFAOYSA-N
MW873.51 g/mol
LogP22.71
Rot. Bonds6

About butane;2,2-dimethylpropane;ethane;fluoromethane;methane;bis(2-methylbutane);1-methyl-4-phenylbenzene;2-methylpropane;pentane;propane;toluene;1,1,1-trifluoroethane

butane;2,2-dimethylpropane;ethane;fluoromethane;methane;bis(2-methylbutane);1-methyl-4-phenylbenzene;2-methylpropane;pentane;propane;toluene;1,1,1-trifluoroethane (PubChem CID 160610124) has the molecular formula C57H112F4 and a molecular weight of 873.51 g/mol. Its IUPAC name is butane;2,2-dimethylpropane;ethane;fluoromethane;methane;bis(2-methylbutane);1-methyl-4-phenylbenzene;2-methylpropane;pentane;propane;toluene;1,1,1-trifluoroethane.

Molecular Properties

Compound Namebutane;2,2-dimethylpropane;ethane;fluoromethane;methane;bis(2-methylbutane);1-methyl-4-phenylbenzene;2-methylpropane;pentane;propane;toluene;1,1,1-trifluoroethane
PubChem CID160610124
Molecular FormulaC57H112F4
Molecular Weight873.51 g/mol
Exact Mass872.87
IUPAC Namebutane;2,2-dimethylpropane;ethane;fluoromethane;methane;bis(2-methylbutane);1-methyl-4-phenylbenzene;2-methylpropane;pentane;propane;toluene;1,1,1-trifluoroethane
SMILESC.CC.CC(C)(C)C.CC(C)C.CC(F)(F)F.CCC.CCC(C)C.CCC(C)C.CCCC.CCCCC.CF.Cc1ccc(-c2ccccc2)cc1.Cc1ccccc1
InChIInChI=1S/C13H12.C7H8.4C5H12.2C4H10.C3H8.C2H3F3.C2H6.CH3F.CH4/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-7-5-3-2-4-6-7;1-5(2,3)4;2*1-4-5(2)3;1-3-5-4-2;1-4(2)3;1-3-4-2;1-3-2;1-2(3,4)5;2*1-2;/h2-10H,1H3;2-6H,1H3;1-4H3;2*5H,4H2,1-3H3;3-5H2,1-2H3;4H,1-3H3;3-4H2,1-2H3;3H2,1-2H3;1H3;1-2H3;1H3;1H4
InChIKeyRFKFCTWWEUZDLA-UHFFFAOYSA-N
XLogP22.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.51
LogP ≤ 522.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze butane;2,2-dimethylpropane;ethane;fluoromethane;methane;bis(2-methylbutane);1-methyl-4-phenylbenzene;2-methylpropane;pentane;propane;toluene;1,1,1-trifluoroethane with MolForge

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Related Compounds

p-Terphenyl
CID 7115
Triphenylmethane
CID 10614
1,1,1-Triphenylethane
CID 78926
4-Trifluoromethylbiphenyl
CID 9877863
1,4-Dicyclohexylbenzene
CID 70664
Benzene, (1-methylpropyl)(phenylmethyl)-
CID 522027
1-(trans-4-Pentylcyclohexyl)-4-propylbenzene
CID 576134
2,4,6-Triphenyl-1-hexene
CID 177033
1,1-Di-p-tolylethane
CID 68260
1,1,2-Triphenylethane
CID 137054
1,4-Dibenzylbenzene
CID 236047
p-Terphenyl-d14
CID 123128

Frequently Asked Questions

What is the IUPAC name of butane;2,2-dimethylpropane;ethane;fluoromethane;methane;bis(2-methylbutane);1-methyl-4-phenylbenzene;2-methylpropane;pentane;propane;toluene;1,1,1-trifluoroethane?
The IUPAC name of butane;2,2-dimethylpropane;ethane;fluoromethane;methane;bis(2-methylbutane);1-methyl-4-phenylbenzene;2-methylpropane;pentane;propane;toluene;1,1,1-trifluoroethane (CID 160610124) is butane;2,2-dimethylpropane;ethane;fluoromethane;methane;bis(2-methylbutane);1-methyl-4-phenylbenzene;2-methylpropane;pentane;propane;toluene;1,1,1-trifluoroethane.
What is the SMILES notation for butane;2,2-dimethylpropane;ethane;fluoromethane;methane;bis(2-methylbutane);1-methyl-4-phenylbenzene;2-methylpropane;pentane;propane;toluene;1,1,1-trifluoroethane?
The canonical SMILES for butane;2,2-dimethylpropane;ethane;fluoromethane;methane;bis(2-methylbutane);1-methyl-4-phenylbenzene;2-methylpropane;pentane;propane;toluene;1,1,1-trifluoroethane is C.CC.CC(C)(C)C.CC(C)C.CC(F)(F)F.CCC.CCC(C)C.CCC(C)C.CCCC.CCCCC.CF.Cc1ccc(-c2ccccc2)cc1.Cc1ccccc1.
What is the InChIKey of butane;2,2-dimethylpropane;ethane;fluoromethane;methane;bis(2-methylbutane);1-methyl-4-phenylbenzene;2-methylpropane;pentane;propane;toluene;1,1,1-trifluoroethane?
The InChIKey is RFKFCTWWEUZDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12.C7H8.4C5H12.2C4H10.C3H8.C2H3F3.C2H6.CH3F.CH4/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-7-5-3-2-4-6-7;1-5(2,3)4;2*1-4-5(2)3;1-3-5-4-2;1-4(2)3;1-3-4-2;1-3-2;1-2(3,4)5;2*1-2;/h2-10H,1H3;2-6H,1H3;1-4H3;2*5H,4H2,1-3H3;3-5H2,1-2H3;4H,1-3H3;3-4H2,1-2H3;3H2,1-2H3;1H3;1-2H3;1H3;1H4.
What are the key properties of butane;2,2-dimethylpropane;ethane;fluoromethane;methane;bis(2-methylbutane);1-methyl-4-phenylbenzene;2-methylpropane;pentane;propane;toluene;1,1,1-trifluoroethane?
butane;2,2-dimethylpropane;ethane;fluoromethane;methane;bis(2-methylbutane);1-methyl-4-phenylbenzene;2-methylpropane;pentane;propane;toluene;1,1,1-trifluoroethane has a molecular weight of 873.51 g/mol, XLogP of 22.71, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;2,2-dimethylpropane;ethane;fluoromethane;methane;bis(2-methylbutane);1-methyl-4-phenylbenzene;2-methylpropane;pentane;propane;toluene;1,1,1-trifluoroethane is sourced from PubChem (CID 160610124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).