1,2,3,4,5-pentafluoro-6-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]benzene

C17H23F5O2 — CID 134286097

IUPAC1,2,3,4,5-pentafluoro-6-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]benzene
SMILESCOC(C)(C)CCOC(C)(C)CCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H23F5O2/c1-16(2,23-5)8-9-24-17(3,4)7-6-10-11(18)13(20)15(22)14(21)12(10)19/h6-9H2,1-5H3
InChIKeyCRXYOUFUHHSBFY-UHFFFAOYSA-N
MW354.36 g/mol
LogP4.93
Rot. Bonds8

About 1,2,3,4,5-pentafluoro-6-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]benzene

1,2,3,4,5-pentafluoro-6-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]benzene (PubChem CID 134286097) has the molecular formula C17H23F5O2 and a molecular weight of 354.36 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]benzene
PubChem CID134286097
Molecular FormulaC17H23F5O2
Molecular Weight354.36 g/mol
Exact Mass354.16
IUPAC Name1,2,3,4,5-pentafluoro-6-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]benzene
SMILESCOC(C)(C)CCOC(C)(C)CCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H23F5O2/c1-16(2,23-5)8-9-24-17(3,4)7-6-10-11(18)13(20)15(22)14(21)12(10)19/h6-9H2,1-5H3
InChIKeyCRXYOUFUHHSBFY-UHFFFAOYSA-N
XLogP4.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-(3-methoxy-3-methylbutoxy)-4-methylpentan-1-ol
CID 170009716
3-methoxy-3-methyl-1-(2-methyl-4-methylsulfonylbutan-2-yl)oxybutane
CID 167212382
[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] 4-fluorobenzenesulfonate
CID 142505105
2-[2-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]amino]ethylamino]ethanol
CID 146582982
N-(2,2-difluoroethyl)-3-(3-methoxy-3-methylbutoxy)-3-methylbutan-1-amine
CID 167259777
4-(3-methoxy-3-methylbutoxy)-4-methylpent-1-yne
CID 130389054
2,5-dimethoxy-2,5-dimethylhexane
CID 552009
tert-butyl 4-(3-methoxy-3-methylbutoxy)-4-methylpentanoate
CID 88982761
ethane;[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] N-methylcarbamate
CID 143339482
2-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]isoindole-1,3-dione
CID 142988145
3-(3-methoxy-3-methylbutoxy)-3-methylbutan-2-one
CID 123396731
N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-N-tetradecyltetradecan-1-amine
CID 167283849

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]benzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]benzene (CID 134286097) is 1,2,3,4,5-pentafluoro-6-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]benzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]benzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]benzene is COC(C)(C)CCOC(C)(C)CCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]benzene?
The InChIKey is CRXYOUFUHHSBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F5O2/c1-16(2,23-5)8-9-24-17(3,4)7-6-10-11(18)13(20)15(22)14(21)12(10)19/h6-9H2,1-5H3.
What are the key properties of 1,2,3,4,5-pentafluoro-6-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]benzene?
1,2,3,4,5-pentafluoro-6-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]benzene has a molecular weight of 354.36 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentafluoro-6-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]benzene is sourced from PubChem (CID 134286097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).