2,2-difluoro-4-methylpentane;methane;1-methyl-1-(2-methylpropyl)cyclohexane;2-methylpropylcyclohexane;2-methylpropylcyclopropane;2,2,4-trimethylpentane

C44H94F2 — CID 159961447

IUPAC2,2-difluoro-4-methylpentane;methane;1-methyl-1-(2-methylpropyl)cyclohexane;2-methylpropylcyclohexane;2-methylpropylcyclopropane;2,2,4-trimethylpentane
SMILESC.C.CC(C)CC(C)(C)C.CC(C)CC(C)(F)F.CC(C)CC1(C)CCCCC1.CC(C)CC1CC1.CC(C)CC1CCCCC1
InChIInChI=1S/C11H22.C10H20.C8H18.C7H14.C6H12F2.2CH4/c1-10(2)9-11(3)7-5-4-6-8-11;1-9(2)8-10-6-4-3-5-7-10;1-7(2)6-8(3,4)5;1-6(2)5-7-3-4-7;1-5(2)4-6(3,7)8;;/h10H,4-9H2,1-3H3;9-10H,3-8H2,1-2H3;7H,6H2,1-5H3;6-7H,3-5H2,1-2H3;5H,4H2,1-3H3;2*1H4
InChIKeyODJQJRQKVGLVNT-UHFFFAOYSA-N
MW661.23 g/mol
LogP17.10
Rot. Bonds9

About 2,2-difluoro-4-methylpentane;methane;1-methyl-1-(2-methylpropyl)cyclohexane;2-methylpropylcyclohexane;2-methylpropylcyclopropane;2,2,4-trimethylpentane

2,2-difluoro-4-methylpentane;methane;1-methyl-1-(2-methylpropyl)cyclohexane;2-methylpropylcyclohexane;2-methylpropylcyclopropane;2,2,4-trimethylpentane (PubChem CID 159961447) has the molecular formula C44H94F2 and a molecular weight of 661.23 g/mol. Its IUPAC name is 2,2-difluoro-4-methylpentane;methane;1-methyl-1-(2-methylpropyl)cyclohexane;2-methylpropylcyclohexane;2-methylpropylcyclopropane;2,2,4-trimethylpentane.

Molecular Properties

Compound Name2,2-difluoro-4-methylpentane;methane;1-methyl-1-(2-methylpropyl)cyclohexane;2-methylpropylcyclohexane;2-methylpropylcyclopropane;2,2,4-trimethylpentane
PubChem CID159961447
Molecular FormulaC44H94F2
Molecular Weight661.23 g/mol
Exact Mass660.73
IUPAC Name2,2-difluoro-4-methylpentane;methane;1-methyl-1-(2-methylpropyl)cyclohexane;2-methylpropylcyclohexane;2-methylpropylcyclopropane;2,2,4-trimethylpentane
SMILESC.C.CC(C)CC(C)(C)C.CC(C)CC(C)(F)F.CC(C)CC1(C)CCCCC1.CC(C)CC1CC1.CC(C)CC1CCCCC1
InChIInChI=1S/C11H22.C10H20.C8H18.C7H14.C6H12F2.2CH4/c1-10(2)9-11(3)7-5-4-6-8-11;1-9(2)8-10-6-4-3-5-7-10;1-7(2)6-8(3,4)5;1-6(2)5-7-3-4-7;1-5(2)4-6(3,7)8;;/h10H,4-9H2,1-3H3;9-10H,3-8H2,1-2H3;7H,6H2,1-5H3;6-7H,3-5H2,1-2H3;5H,4H2,1-3H3;2*1H4
InChIKeyODJQJRQKVGLVNT-UHFFFAOYSA-N
XLogP17.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.23
LogP ≤ 517.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 2,2-difluoro-4-methylpentane;methane;1-methyl-1-(2-methylpropyl)cyclohexane;2-methylpropylcyclohexane;2-methylpropylcyclopropane;2,2,4-trimethylpentane with MolForge

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Related Compounds

2-methylpropylcyclohexane;2-methylpropylcyclopentane;2-methylpropylcyclopropane
CID 159692112
methane;2-methylpropylcyclopentane
CID 161254337
bis(2-methylpropylcyclohexane);2-methylpropylcyclopentane
CID 159474199
2-methylpropylcyclopentane;2-methylpropylcyclopropane
CID 159402972
cyclopentane;iron;2-methylpropylcyclopentane
CID 172726896
2,3,5,5-tetramethylhexylcyclohexane
CID 57232687
1-(2-methylpropyl)-4-(trifluoromethyl)cyclohexane
CID 71231425
3-methylbutylcyclobutane;3-methylbutylcycloheptane;3-methylbutylcyclohexane;3-methylbutylcyclopentane;3-methylbutylcyclopropane;2-methylpropylcyclobutane;2-methylpropylcycloheptane;2-methylpropylcyclohexane;2-methylpropylcyclopentane;2-methylpropylcyclopropane
CID 159602512
(1-cyclononyl-4,4,4-trifluorobutan-2-yl)-methylxenon
CID 163910604
1-methyl-3-(2-methylpropyl)cycloheptan-1-ol
CID 18356800
2,3-dimethylpentane;methane;2-methylpropylcyclobutane;2-methylpropylcyclopropane;propan-2-ylcyclohexane;2,2,3-trimethylbutane
CID 160935897
3-methylbutan-2-ylcyclohexane;bis(2-methylpropylcyclobutane);2-methylpropylcyclohexane
CID 161332116

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-methylpentane;methane;1-methyl-1-(2-methylpropyl)cyclohexane;2-methylpropylcyclohexane;2-methylpropylcyclopropane;2,2,4-trimethylpentane?
The IUPAC name of 2,2-difluoro-4-methylpentane;methane;1-methyl-1-(2-methylpropyl)cyclohexane;2-methylpropylcyclohexane;2-methylpropylcyclopropane;2,2,4-trimethylpentane (CID 159961447) is 2,2-difluoro-4-methylpentane;methane;1-methyl-1-(2-methylpropyl)cyclohexane;2-methylpropylcyclohexane;2-methylpropylcyclopropane;2,2,4-trimethylpentane.
What is the SMILES notation for 2,2-difluoro-4-methylpentane;methane;1-methyl-1-(2-methylpropyl)cyclohexane;2-methylpropylcyclohexane;2-methylpropylcyclopropane;2,2,4-trimethylpentane?
The canonical SMILES for 2,2-difluoro-4-methylpentane;methane;1-methyl-1-(2-methylpropyl)cyclohexane;2-methylpropylcyclohexane;2-methylpropylcyclopropane;2,2,4-trimethylpentane is C.C.CC(C)CC(C)(C)C.CC(C)CC(C)(F)F.CC(C)CC1(C)CCCCC1.CC(C)CC1CC1.CC(C)CC1CCCCC1.
What is the InChIKey of 2,2-difluoro-4-methylpentane;methane;1-methyl-1-(2-methylpropyl)cyclohexane;2-methylpropylcyclohexane;2-methylpropylcyclopropane;2,2,4-trimethylpentane?
The InChIKey is ODJQJRQKVGLVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22.C10H20.C8H18.C7H14.C6H12F2.2CH4/c1-10(2)9-11(3)7-5-4-6-8-11;1-9(2)8-10-6-4-3-5-7-10;1-7(2)6-8(3,4)5;1-6(2)5-7-3-4-7;1-5(2)4-6(3,7)8;;/h10H,4-9H2,1-3H3;9-10H,3-8H2,1-2H3;7H,6H2,1-5H3;6-7H,3-5H2,1-2H3;5H,4H2,1-3H3;2*1H4.
What are the key properties of 2,2-difluoro-4-methylpentane;methane;1-methyl-1-(2-methylpropyl)cyclohexane;2-methylpropylcyclohexane;2-methylpropylcyclopropane;2,2,4-trimethylpentane?
2,2-difluoro-4-methylpentane;methane;1-methyl-1-(2-methylpropyl)cyclohexane;2-methylpropylcyclohexane;2-methylpropylcyclopropane;2,2,4-trimethylpentane has a molecular weight of 661.23 g/mol, XLogP of 17.10, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-methylpentane;methane;1-methyl-1-(2-methylpropyl)cyclohexane;2-methylpropylcyclohexane;2-methylpropylcyclopropane;2,2,4-trimethylpentane is sourced from PubChem (CID 159961447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).