1,2,3,4,5-pentafluoro-6-[2-(2-methoxypropan-2-yl)decoxy]benzene

C20H29F5O2 — CID 150070141

IUPAC1,2,3,4,5-pentafluoro-6-[2-(2-methoxypropan-2-yl)decoxy]benzene
SMILESCCCCCCCCC(COc1c(F)c(F)c(F)c(F)c1F)C(C)(C)OC
InChIInChI=1S/C20H29F5O2/c1-5-6-7-8-9-10-11-13(20(2,3)26-4)12-27-19-17(24)15(22)14(21)16(23)18(19)25/h13H,5-12H2,1-4H3
InChIKeyDPCFZVYDGZLXQS-UHFFFAOYSA-N
MW396.44 g/mol
LogP6.55
Rot. Bonds12

About 1,2,3,4,5-pentafluoro-6-[2-(2-methoxypropan-2-yl)decoxy]benzene

1,2,3,4,5-pentafluoro-6-[2-(2-methoxypropan-2-yl)decoxy]benzene (PubChem CID 150070141) has the molecular formula C20H29F5O2 and a molecular weight of 396.44 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-[2-(2-methoxypropan-2-yl)decoxy]benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-[2-(2-methoxypropan-2-yl)decoxy]benzene
PubChem CID150070141
Molecular FormulaC20H29F5O2
Molecular Weight396.44 g/mol
Exact Mass396.21
IUPAC Name1,2,3,4,5-pentafluoro-6-[2-(2-methoxypropan-2-yl)decoxy]benzene
SMILESCCCCCCCCC(COc1c(F)c(F)c(F)c(F)c1F)C(C)(C)OC
InChIInChI=1S/C20H29F5O2/c1-5-6-7-8-9-10-11-13(20(2,3)26-4)12-27-19-17(24)15(22)14(21)16(23)18(19)25/h13H,5-12H2,1-4H3
InChIKeyDPCFZVYDGZLXQS-UHFFFAOYSA-N
XLogP6.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.44
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxypropan-2-yl)decan-1-amine
CID 150082412
1-[2-(dimethoxymethoxy)decoxy]-2,3,4,5,6-pentafluorobenzene
CID 150402814
1,2,3,4,5-pentafluoro-6-[4-(triethoxymethyl)dodecoxy]benzene
CID 151799681
1,2,3-trifluoro-5-[3-(2-methoxypropan-2-yl)undecyl]benzene
CID 151889153
1,3,5-trifluoro-2-[2-(2-methoxypropan-2-yl)decyl]benzene
CID 151293119
1,3-difluoro-5-[4-(2-methoxypropan-2-yl)dodecyl]benzene
CID 152738135
(2-methyl-3-octylundecan-2-yl)oxyalumane
CID 173044402
1-[11-(1,1-dimethoxypropyl)nonadecyl]-2,3,4,5,6-pentafluorobenzene
CID 151173394
2-(2-methoxypropan-2-yl)decyl 2-methylprop-2-enoate
CID 150627541
1,1-dimethoxy-2-octyl-12-(2,3,4,5,6-pentafluorophenyl)dodecan-1-ol
CID 150937440
1-fluoro-3-[3-(2-methoxypropan-2-yl)undecyl]benzene
CID 150178720
2-methoxy-2,3-dimethylundecane
CID 150941081

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-[2-(2-methoxypropan-2-yl)decoxy]benzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-[2-(2-methoxypropan-2-yl)decoxy]benzene (CID 150070141) is 1,2,3,4,5-pentafluoro-6-[2-(2-methoxypropan-2-yl)decoxy]benzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-[2-(2-methoxypropan-2-yl)decoxy]benzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-[2-(2-methoxypropan-2-yl)decoxy]benzene is CCCCCCCCC(COc1c(F)c(F)c(F)c(F)c1F)C(C)(C)OC.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-[2-(2-methoxypropan-2-yl)decoxy]benzene?
The InChIKey is DPCFZVYDGZLXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F5O2/c1-5-6-7-8-9-10-11-13(20(2,3)26-4)12-27-19-17(24)15(22)14(21)16(23)18(19)25/h13H,5-12H2,1-4H3.
What are the key properties of 1,2,3,4,5-pentafluoro-6-[2-(2-methoxypropan-2-yl)decoxy]benzene?
1,2,3,4,5-pentafluoro-6-[2-(2-methoxypropan-2-yl)decoxy]benzene has a molecular weight of 396.44 g/mol, XLogP of 6.55, 12 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-[2-(2-methoxypropan-2-yl)decoxy]benzene is sourced from PubChem (CID 150070141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).