1-methoxy-4-[3,3,4,4,4-pentafluoro-1-(2,2,2-trifluoroethoxy)butyl]benzene

C13H12F8O2 — CID 156764494

IUPAC1-methoxy-4-[3,3,4,4,4-pentafluoro-1-(2,2,2-trifluoroethoxy)butyl]benzene
SMILESCOc1ccc(C(CC(F)(F)C(F)(F)F)OCC(F)(F)F)cc1
InChIInChI=1S/C13H12F8O2/c1-22-9-4-2-8(3-5-9)10(23-7-12(16,17)18)6-11(14,15)13(19,20)21/h2-5,10H,6-7H2,1H3
InChIKeyRIDZCDDHRIQOBL-UHFFFAOYSA-N
MW352.22 g/mol
LogP4.90
Rot. Bonds6

About 1-methoxy-4-[3,3,4,4,4-pentafluoro-1-(2,2,2-trifluoroethoxy)butyl]benzene

1-methoxy-4-[3,3,4,4,4-pentafluoro-1-(2,2,2-trifluoroethoxy)butyl]benzene (PubChem CID 156764494) has the molecular formula C13H12F8O2 and a molecular weight of 352.22 g/mol. Its IUPAC name is 1-methoxy-4-[3,3,4,4,4-pentafluoro-1-(2,2,2-trifluoroethoxy)butyl]benzene.

Molecular Properties

Compound Name1-methoxy-4-[3,3,4,4,4-pentafluoro-1-(2,2,2-trifluoroethoxy)butyl]benzene
PubChem CID156764494
Molecular FormulaC13H12F8O2
Molecular Weight352.22 g/mol
Exact Mass352.07
IUPAC Name1-methoxy-4-[3,3,4,4,4-pentafluoro-1-(2,2,2-trifluoroethoxy)butyl]benzene
SMILESCOc1ccc(C(CC(F)(F)C(F)(F)F)OCC(F)(F)F)cc1
InChIInChI=1S/C13H12F8O2/c1-22-9-4-2-8(3-5-9)10(23-7-12(16,17)18)6-11(14,15)13(19,20)21/h2-5,10H,6-7H2,1H3
InChIKeyRIDZCDDHRIQOBL-UHFFFAOYSA-N
XLogP4.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.22
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenyl)-N-methyl-2-(2,2,2-trifluoroethoxy)ethanamine
CID 62109907
[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-(4-methoxyphenyl)decyl] formate
CID 156763883
1-methoxy-3-(3,3,4,4,4-pentafluoro-1-methoxybutyl)benzene
CID 156765103
1,2-dimethoxy-4-[1-(2,2,2-trifluoroethoxy)propyl]benzene
CID 11680696
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-(4-methoxyphenyl)octan-1-ol
CID 156764544
[3,3,3-trifluoro-1-(4-methoxyphenyl)propyl]hydrazine
CID 105206009
N-[2-(4-methoxyphenyl)-2-(3,3,3-trifluoropropoxy)ethyl]propan-2-amine
CID 82962987
N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 81370484
(2R)-4,4,4-trifluoro-2-(4-methoxyphenyl)butanoic acid
CID 125456327
1-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)-4-propan-2-yloxybenzene
CID 156765990
2-(4-methoxyphenyl)-N-methyl-2-[(2-methylpropan-2-yl)oxy]ethanamine
CID 62108025
N-[2-(3-methoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethyl]-2-methylpropan-2-amine
CID 62110255

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[3,3,4,4,4-pentafluoro-1-(2,2,2-trifluoroethoxy)butyl]benzene?
The IUPAC name of 1-methoxy-4-[3,3,4,4,4-pentafluoro-1-(2,2,2-trifluoroethoxy)butyl]benzene (CID 156764494) is 1-methoxy-4-[3,3,4,4,4-pentafluoro-1-(2,2,2-trifluoroethoxy)butyl]benzene.
What is the SMILES notation for 1-methoxy-4-[3,3,4,4,4-pentafluoro-1-(2,2,2-trifluoroethoxy)butyl]benzene?
The canonical SMILES for 1-methoxy-4-[3,3,4,4,4-pentafluoro-1-(2,2,2-trifluoroethoxy)butyl]benzene is COc1ccc(C(CC(F)(F)C(F)(F)F)OCC(F)(F)F)cc1.
What is the InChIKey of 1-methoxy-4-[3,3,4,4,4-pentafluoro-1-(2,2,2-trifluoroethoxy)butyl]benzene?
The InChIKey is RIDZCDDHRIQOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F8O2/c1-22-9-4-2-8(3-5-9)10(23-7-12(16,17)18)6-11(14,15)13(19,20)21/h2-5,10H,6-7H2,1H3.
What are the key properties of 1-methoxy-4-[3,3,4,4,4-pentafluoro-1-(2,2,2-trifluoroethoxy)butyl]benzene?
1-methoxy-4-[3,3,4,4,4-pentafluoro-1-(2,2,2-trifluoroethoxy)butyl]benzene has a molecular weight of 352.22 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[3,3,4,4,4-pentafluoro-1-(2,2,2-trifluoroethoxy)butyl]benzene is sourced from PubChem (CID 156764494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).