1-(1,1-difluoroethoxy)-2-methylpropane;bis(2,3-dimethylbutane);(3S)-2,3-dimethylpentane;(3R)-2,3-dimethylpentane;1-(1-fluoroethoxy)-2-methylpropane;2-methylbutane;2,2,3-trimethylbutane

C50H113F3O2 — CID 163727573

IUPAC1-(1,1-difluoroethoxy)-2-methylpropane;bis(2,3-dimethylbutane);(3S)-2,3-dimethylpentane;(3R)-2,3-dimethylpentane;1-(1-fluoroethoxy)-2-methylpropane;2-methylbutane;2,2,3-trimethylbutane
SMILESCC(C)C(C)(C)C.CC(C)C(C)C.CC(C)C(C)C.CC(C)COC(C)(F)F.CC(C)COC(C)F.CCC(C)C.CC[C@@H](C)C(C)C.CC[C@H](C)C(C)C
InChIInChI=1S/3C7H16.C6H12F2O.C6H13FO.2C6H14.C5H12/c1-6(2)7(3,4)5;2*1-5-7(4)6(2)3;1-5(2)4-9-6(3,7)8;1-5(2)4-8-6(3)7;2*1-5(2)6(3)4;1-4-5(2)3/h6H,1-5H3;2*6-7H,5H2,1-4H3;5H,4H2,1-3H3;5-6H,4H2,1-3H3;2*5-6H,1-4H3;5H,4H2,1-3H3/t;2*7-;;;;;/m.10...../s1
InChIKeyKWWZUWLLLXUIFR-VIRLQGRJSA-N
MW803.45 g/mol
LogP18.96
Rot. Bonds13

About 1-(1,1-difluoroethoxy)-2-methylpropane;bis(2,3-dimethylbutane);(3S)-2,3-dimethylpentane;(3R)-2,3-dimethylpentane;1-(1-fluoroethoxy)-2-methylpropane;2-methylbutane;2,2,3-trimethylbutane

1-(1,1-difluoroethoxy)-2-methylpropane;bis(2,3-dimethylbutane);(3S)-2,3-dimethylpentane;(3R)-2,3-dimethylpentane;1-(1-fluoroethoxy)-2-methylpropane;2-methylbutane;2,2,3-trimethylbutane (PubChem CID 163727573) has the molecular formula C50H113F3O2 and a molecular weight of 803.45 g/mol. Its IUPAC name is 1-(1,1-difluoroethoxy)-2-methylpropane;bis(2,3-dimethylbutane);(3S)-2,3-dimethylpentane;(3R)-2,3-dimethylpentane;1-(1-fluoroethoxy)-2-methylpropane;2-methylbutane;2,2,3-trimethylbutane.

Molecular Properties

Compound Name1-(1,1-difluoroethoxy)-2-methylpropane;bis(2,3-dimethylbutane);(3S)-2,3-dimethylpentane;(3R)-2,3-dimethylpentane;1-(1-fluoroethoxy)-2-methylpropane;2-methylbutane;2,2,3-trimethylbutane
PubChem CID163727573
Molecular FormulaC50H113F3O2
Molecular Weight803.45 g/mol
Exact Mass802.87
IUPAC Name1-(1,1-difluoroethoxy)-2-methylpropane;bis(2,3-dimethylbutane);(3S)-2,3-dimethylpentane;(3R)-2,3-dimethylpentane;1-(1-fluoroethoxy)-2-methylpropane;2-methylbutane;2,2,3-trimethylbutane
SMILESCC(C)C(C)(C)C.CC(C)C(C)C.CC(C)C(C)C.CC(C)COC(C)(F)F.CC(C)COC(C)F.CCC(C)C.CC[C@@H](C)C(C)C.CC[C@H](C)C(C)C
InChIInChI=1S/3C7H16.C6H12F2O.C6H13FO.2C6H14.C5H12/c1-6(2)7(3,4)5;2*1-5-7(4)6(2)3;1-5(2)4-9-6(3,7)8;1-5(2)4-8-6(3)7;2*1-5(2)6(3)4;1-4-5(2)3/h6H,1-5H3;2*6-7H,5H2,1-4H3;5H,4H2,1-3H3;5-6H,4H2,1-3H3;2*5-6H,1-4H3;5H,4H2,1-3H3/t;2*7-;;;;;/m.10...../s1
InChIKeyKWWZUWLLLXUIFR-VIRLQGRJSA-N
XLogP18.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.45
LogP ≤ 518.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(1,1-difluoroethoxy)-2-methylpropane;bis(2,3-dimethylbutane);(3S)-2,3-dimethylpentane;(3R)-2,3-dimethylpentane;1-(1-fluoroethoxy)-2-methylpropane;2-methylbutane;2,2,3-trimethylbutane with MolForge

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Related Compounds

bis(2,3-dimethylpentane);tetrakis(2-methylbutane)
CID 158387932
1-(1,1-difluoroethoxy)-2-fluoropropane
CID 175617747
2,2-dimethylbutane;2,3-dimethylpentane;methane;bis(2-methylbutane)
CID 158330539
2,3-dimethylbutane;2,3-dimethylpentane;2,4-dimethylpentane
CID 159853039
2,3-dimethylbutane;2,3-dimethylpentane;methanethiol
CID 171505915
N,N-dimethylmethanamine;hexane;2-methylbutane;2,2,3-trimethylbutane
CID 144528307
1,1-difluoro-2-(1-fluoroethoxy)ethane
CID 20663736
1-(2-chloro-1,1,2-trifluoroethoxy)-2-methylpropane
CID 139683226
2,3-dimethylpentane;ethane;methane
CID 143379754
1-ethoxy-2-methylpropane;2-ethoxypropane;1-methoxy-2-methylpropane;2-methoxypropane;2-methylbutane;2-methylpropane;2,2,3-trimethylbutane
CID 159899257
bis(2,3-dimethylpentane);ethane;bis(2-methylbutane);bis(2-methylpentane)
CID 160533172
2,2-difluoro-4-methylpentane;1,1-difluoro-2-methylpropane;2-fluoro-4-methylpentane;1-methoxy-2-methylpropane;2-methylbutane
CID 159764170

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluoroethoxy)-2-methylpropane;bis(2,3-dimethylbutane);(3S)-2,3-dimethylpentane;(3R)-2,3-dimethylpentane;1-(1-fluoroethoxy)-2-methylpropane;2-methylbutane;2,2,3-trimethylbutane?
The IUPAC name of 1-(1,1-difluoroethoxy)-2-methylpropane;bis(2,3-dimethylbutane);(3S)-2,3-dimethylpentane;(3R)-2,3-dimethylpentane;1-(1-fluoroethoxy)-2-methylpropane;2-methylbutane;2,2,3-trimethylbutane (CID 163727573) is 1-(1,1-difluoroethoxy)-2-methylpropane;bis(2,3-dimethylbutane);(3S)-2,3-dimethylpentane;(3R)-2,3-dimethylpentane;1-(1-fluoroethoxy)-2-methylpropane;2-methylbutane;2,2,3-trimethylbutane.
What is the SMILES notation for 1-(1,1-difluoroethoxy)-2-methylpropane;bis(2,3-dimethylbutane);(3S)-2,3-dimethylpentane;(3R)-2,3-dimethylpentane;1-(1-fluoroethoxy)-2-methylpropane;2-methylbutane;2,2,3-trimethylbutane?
The canonical SMILES for 1-(1,1-difluoroethoxy)-2-methylpropane;bis(2,3-dimethylbutane);(3S)-2,3-dimethylpentane;(3R)-2,3-dimethylpentane;1-(1-fluoroethoxy)-2-methylpropane;2-methylbutane;2,2,3-trimethylbutane is CC(C)C(C)(C)C.CC(C)C(C)C.CC(C)C(C)C.CC(C)COC(C)(F)F.CC(C)COC(C)F.CCC(C)C.CC[C@@H](C)C(C)C.CC[C@H](C)C(C)C.
What is the InChIKey of 1-(1,1-difluoroethoxy)-2-methylpropane;bis(2,3-dimethylbutane);(3S)-2,3-dimethylpentane;(3R)-2,3-dimethylpentane;1-(1-fluoroethoxy)-2-methylpropane;2-methylbutane;2,2,3-trimethylbutane?
The InChIKey is KWWZUWLLLXUIFR-VIRLQGRJSA-N. The full InChI is InChI=1S/3C7H16.C6H12F2O.C6H13FO.2C6H14.C5H12/c1-6(2)7(3,4)5;2*1-5-7(4)6(2)3;1-5(2)4-9-6(3,7)8;1-5(2)4-8-6(3)7;2*1-5(2)6(3)4;1-4-5(2)3/h6H,1-5H3;2*6-7H,5H2,1-4H3;5H,4H2,1-3H3;5-6H,4H2,1-3H3;2*5-6H,1-4H3;5H,4H2,1-3H3/t;2*7-;;;;;/m.10...../s1.
What are the key properties of 1-(1,1-difluoroethoxy)-2-methylpropane;bis(2,3-dimethylbutane);(3S)-2,3-dimethylpentane;(3R)-2,3-dimethylpentane;1-(1-fluoroethoxy)-2-methylpropane;2-methylbutane;2,2,3-trimethylbutane?
1-(1,1-difluoroethoxy)-2-methylpropane;bis(2,3-dimethylbutane);(3S)-2,3-dimethylpentane;(3R)-2,3-dimethylpentane;1-(1-fluoroethoxy)-2-methylpropane;2-methylbutane;2,2,3-trimethylbutane has a molecular weight of 803.45 g/mol, XLogP of 18.96, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoroethoxy)-2-methylpropane;bis(2,3-dimethylbutane);(3S)-2,3-dimethylpentane;(3R)-2,3-dimethylpentane;1-(1-fluoroethoxy)-2-methylpropane;2-methylbutane;2,2,3-trimethylbutane is sourced from PubChem (CID 163727573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).