3,5-diethyl-4-fluoro-4-methylheptane;1,1-difluoro-4-methylcyclohexane;2,2-dimethylbutane;bis(2,2-dimethylpropane);1-fluoro-1-methylcyclohexane;1,1,1-trifluoro-2-methylbutane

C47H97F7 — CID 167537039

IUPAC3,5-diethyl-4-fluoro-4-methylheptane;1,1-difluoro-4-methylcyclohexane;2,2-dimethylbutane;bis(2,2-dimethylpropane);1-fluoro-1-methylcyclohexane;1,1,1-trifluoro-2-methylbutane
SMILESCC(C)(C)C.CC(C)(C)C.CC1(F)CCCCC1.CC1CCC(F)(F)CC1.CCC(C)(C)C.CCC(C)C(F)(F)F.CCC(CC)C(C)(F)C(CC)CC
InChIInChI=1S/C12H25F.C7H12F2.C7H13F.C6H14.C5H9F3.2C5H12/c1-6-10(7-2)12(5,13)11(8-3)9-4;1-6-2-4-7(8,9)5-3-6;1-7(8)5-3-2-4-6-7;1-5-6(2,3)4;1-3-4(2)5(6,7)8;2*1-5(2,3)4/h10-11H,6-9H2,1-5H3;6H,2-5H2,1H3;2-6H2,1H3;5H2,1-4H3;4H,3H2,1-2H3;2*1-4H3
InChIKeyARQBGZRBEBFAKT-UHFFFAOYSA-N
MW795.28 g/mol
LogP19.24
Rot. Bonds7

About 3,5-diethyl-4-fluoro-4-methylheptane;1,1-difluoro-4-methylcyclohexane;2,2-dimethylbutane;bis(2,2-dimethylpropane);1-fluoro-1-methylcyclohexane;1,1,1-trifluoro-2-methylbutane

3,5-diethyl-4-fluoro-4-methylheptane;1,1-difluoro-4-methylcyclohexane;2,2-dimethylbutane;bis(2,2-dimethylpropane);1-fluoro-1-methylcyclohexane;1,1,1-trifluoro-2-methylbutane (PubChem CID 167537039) has the molecular formula C47H97F7 and a molecular weight of 795.28 g/mol. Its IUPAC name is 3,5-diethyl-4-fluoro-4-methylheptane;1,1-difluoro-4-methylcyclohexane;2,2-dimethylbutane;bis(2,2-dimethylpropane);1-fluoro-1-methylcyclohexane;1,1,1-trifluoro-2-methylbutane.

Molecular Properties

Compound Name3,5-diethyl-4-fluoro-4-methylheptane;1,1-difluoro-4-methylcyclohexane;2,2-dimethylbutane;bis(2,2-dimethylpropane);1-fluoro-1-methylcyclohexane;1,1,1-trifluoro-2-methylbutane
PubChem CID167537039
Molecular FormulaC47H97F7
Molecular Weight795.28 g/mol
Exact Mass794.75
IUPAC Name3,5-diethyl-4-fluoro-4-methylheptane;1,1-difluoro-4-methylcyclohexane;2,2-dimethylbutane;bis(2,2-dimethylpropane);1-fluoro-1-methylcyclohexane;1,1,1-trifluoro-2-methylbutane
SMILESCC(C)(C)C.CC(C)(C)C.CC1(F)CCCCC1.CC1CCC(F)(F)CC1.CCC(C)(C)C.CCC(C)C(F)(F)F.CCC(CC)C(C)(F)C(CC)CC
InChIInChI=1S/C12H25F.C7H12F2.C7H13F.C6H14.C5H9F3.2C5H12/c1-6-10(7-2)12(5,13)11(8-3)9-4;1-6-2-4-7(8,9)5-3-6;1-7(8)5-3-2-4-6-7;1-5-6(2,3)4;1-3-4(2)5(6,7)8;2*1-5(2,3)4/h10-11H,6-9H2,1-5H3;6H,2-5H2,1H3;2-6H2,1H3;5H2,1-4H3;4H,3H2,1-2H3;2*1-4H3
InChIKeyARQBGZRBEBFAKT-UHFFFAOYSA-N
XLogP19.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.28
LogP ≤ 519.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 3,5-diethyl-4-fluoro-4-methylheptane;1,1-difluoro-4-methylcyclohexane;2,2-dimethylbutane;bis(2,2-dimethylpropane);1-fluoro-1-methylcyclohexane;1,1,1-trifluoro-2-methylbutane with MolForge

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Related Compounds

3,5-diethyl-4-fluoro-4-methylheptane;3,5-diethyl-4-methyl-4-(trifluoromethyl)heptane;1,1-difluoro-4-methylcyclohexane;bis(2,2-dimethylpropane);1-fluoro-1-methylcyclohexane;3-fluoro-3-methylpentane;1-methyl-1-(trifluoromethyl)cyclohexane;1,1,1-trifluoro-2-methylbutane
CID 164996804
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
3,5-diethyl-4-fluoro-4-methylheptane;3,5-diethyl-4-fluoro-3,4,5-trimethylheptane;2,2-dimethylbutane;2,2-dimethylpentane;2,2-dimethylpropane;1-fluoro-1-methylcyclohexane;1-fluoro-1-methylcyclopentane;1-fluoro-1,4,4-trimethylcyclohexane;4-fluoro-2,4,6-trimethyl-3,5-di(propan-2-yl)heptane;2,2,3-trimethylbutane
CID 159042771
3,5-diethyl-4-fluoro-4-methylheptane;3,5-diethyl-4-fluoro-3,4,5-trimethylheptane;(3S)-4-ethyl-3-fluoro-2,3-dimethylhexane;(3S)-4-ethyl-3-fluoro-2,3,4-trimethylhexane;1-fluoro-1-methylcyclohexane;1-fluoro-1-methylcyclopentane;1-fluoro-1,4,4-trimethylcyclohexane;4-fluoro-2,4,6-trimethyl-3,5-di(propan-2-yl)heptane;(3S)-3-fluoro-2,3,5-trimethyl-4-propan-2-ylhexane
CID 163897085
3,5-diethyl-4-fluoro-4-methylheptane;3,5-diethyl-4-fluoro-3,4,5-trimethylheptane;4-ethyl-3-fluoro-2,3-dimethylhexane;4-ethyl-3-fluoro-2,3,4-trimethylhexane;1-fluoro-1-methylcyclohexane;1-fluoro-1-methylcyclopentane;4-fluoro-2,4,6-trimethyl-3,5-di(propan-2-yl)heptane;3-fluoro-2,3,4-trimethylpentane;3-fluoro-2,3,5-trimethyl-4-propan-2-ylhexane
CID 163431133
3,5-diethyl-4-fluoro-4-methylheptane;3,5-diethyl-4-fluoro-3,4,5-trimethylheptane;2,2-dimethylpropane;4-ethyl-3-fluoro-2,3-dimethylhexane;4-ethyl-3-fluoro-2,3,4-trimethylhexane;4-fluoro-2,4-dimethyl-3-propan-2-ylheptane;1-fluoro-1-methylcyclohexane;1-fluoro-1-methylcyclopentane;4-fluoro-2,3,4,6-tetramethyl-3,5-di(propan-2-yl)heptane;1-fluoro-1,4,4-trimethylcyclohexane;3-fluoro-2,3,4-trimethylhexane;3-fluoro-2,3,5-trimethyl-4-propan-2-ylhexane
CID 165002178
3,5-diethyl-4-fluoro-4-methylheptane;3,5-diethyl-4-fluoro-3,4,5-trimethylheptane;2,2-dimethylpropane;3-fluoro-2,3-dimethylpentane;1-fluoro-1-methylcyclohexane;4-fluoro-4-methylheptane;1-fluoro-1,4,4-trimethylcyclohexane;4-fluoro-2,4,6-trimethyl-3,5-di(propan-2-yl)heptane;3-fluoro-2,3,4-trimethylpentane;3-methyl-3-(trifluoromethyl)pentane;2,3,4-trimethyl-3-(trifluoromethyl)pentane
CID 167577471
3,5-diethyl-4-fluoro-4-methylheptane;3,5-diethyl-4-fluoro-3,4,5-trimethylheptane;(3S)-4-ethyl-3-fluoro-2,3-dimethylhexane;(3S)-4-ethyl-3-fluoro-2,3,4-trimethylhexane;(4S)-4-fluoro-2,4-dimethyl-3-propan-2-ylheptane;1-fluoro-1-methylcyclohexane;1-fluoro-1-methylcyclopentane;4-fluoro-2,4,6-trimethyl-3,5-di(propan-2-yl)heptane;3-fluoro-2,3,4-trimethylpentane;(3S)-3-fluoro-2,3,5-trimethyl-4-propan-2-ylhexane
CID 167634531
2-deuterio-2-methylpropane;1-deuterio-1,4,4-trimethylcyclohexane;2,2-dideuterio-3,3-dimethylbutane;1,1-dideuterioethylcyclopentane;2,2-dimethylbutane;bis(2,2-dimethylpropane);ethane;ethylcyclopentane;2-methylpropane;3-methylspiro[5.5]undecane;1,1,4-trimethylcyclohexane
CID 161427340
azane;1,1-difluoro-4-methylcyclohexane;hydrochloride
CID 126721446
1,1-difluoro-4-methylcyclohexane;methanamine
CID 144779644
methane;bis(1,1,1-trifluoro-2-methylbutane)
CID 161468876

Frequently Asked Questions

What is the IUPAC name of 3,5-diethyl-4-fluoro-4-methylheptane;1,1-difluoro-4-methylcyclohexane;2,2-dimethylbutane;bis(2,2-dimethylpropane);1-fluoro-1-methylcyclohexane;1,1,1-trifluoro-2-methylbutane?
The IUPAC name of 3,5-diethyl-4-fluoro-4-methylheptane;1,1-difluoro-4-methylcyclohexane;2,2-dimethylbutane;bis(2,2-dimethylpropane);1-fluoro-1-methylcyclohexane;1,1,1-trifluoro-2-methylbutane (CID 167537039) is 3,5-diethyl-4-fluoro-4-methylheptane;1,1-difluoro-4-methylcyclohexane;2,2-dimethylbutane;bis(2,2-dimethylpropane);1-fluoro-1-methylcyclohexane;1,1,1-trifluoro-2-methylbutane.
What is the SMILES notation for 3,5-diethyl-4-fluoro-4-methylheptane;1,1-difluoro-4-methylcyclohexane;2,2-dimethylbutane;bis(2,2-dimethylpropane);1-fluoro-1-methylcyclohexane;1,1,1-trifluoro-2-methylbutane?
The canonical SMILES for 3,5-diethyl-4-fluoro-4-methylheptane;1,1-difluoro-4-methylcyclohexane;2,2-dimethylbutane;bis(2,2-dimethylpropane);1-fluoro-1-methylcyclohexane;1,1,1-trifluoro-2-methylbutane is CC(C)(C)C.CC(C)(C)C.CC1(F)CCCCC1.CC1CCC(F)(F)CC1.CCC(C)(C)C.CCC(C)C(F)(F)F.CCC(CC)C(C)(F)C(CC)CC.
What is the InChIKey of 3,5-diethyl-4-fluoro-4-methylheptane;1,1-difluoro-4-methylcyclohexane;2,2-dimethylbutane;bis(2,2-dimethylpropane);1-fluoro-1-methylcyclohexane;1,1,1-trifluoro-2-methylbutane?
The InChIKey is ARQBGZRBEBFAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25F.C7H12F2.C7H13F.C6H14.C5H9F3.2C5H12/c1-6-10(7-2)12(5,13)11(8-3)9-4;1-6-2-4-7(8,9)5-3-6;1-7(8)5-3-2-4-6-7;1-5-6(2,3)4;1-3-4(2)5(6,7)8;2*1-5(2,3)4/h10-11H,6-9H2,1-5H3;6H,2-5H2,1H3;2-6H2,1H3;5H2,1-4H3;4H,3H2,1-2H3;2*1-4H3.
What are the key properties of 3,5-diethyl-4-fluoro-4-methylheptane;1,1-difluoro-4-methylcyclohexane;2,2-dimethylbutane;bis(2,2-dimethylpropane);1-fluoro-1-methylcyclohexane;1,1,1-trifluoro-2-methylbutane?
3,5-diethyl-4-fluoro-4-methylheptane;1,1-difluoro-4-methylcyclohexane;2,2-dimethylbutane;bis(2,2-dimethylpropane);1-fluoro-1-methylcyclohexane;1,1,1-trifluoro-2-methylbutane has a molecular weight of 795.28 g/mol, XLogP of 19.24, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethyl-4-fluoro-4-methylheptane;1,1-difluoro-4-methylcyclohexane;2,2-dimethylbutane;bis(2,2-dimethylpropane);1-fluoro-1-methylcyclohexane;1,1,1-trifluoro-2-methylbutane is sourced from PubChem (CID 167537039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).