1,2,3,4,5-pentafluoro-6-[11-(tripropoxymethyl)nonadecyl]benzene

C35H59F5O3 — CID 172758790

IUPAC1,2,3,4,5-pentafluoro-6-[11-(tripropoxymethyl)nonadecyl]benzene
SMILESCCCCCCCCC(CCCCCCCCCCc1c(F)c(F)c(F)c(F)c1F)C(OCCC)(OCCC)OCCC
InChIInChI=1S/C35H59F5O3/c1-5-9-10-11-16-19-22-28(35(41-25-6-2,42-26-7-3)43-27-8-4)23-20-17-14-12-13-15-18-21-24-29-30(36)32(38)34(40)33(39)31(29)37/h28H,5-27H2,1-4H3
InChIKeyLJYNGWDMIVBCKG-UHFFFAOYSA-N
MW622.84 g/mol
LogP11.74
Rot. Bonds28

About 1,2,3,4,5-pentafluoro-6-[11-(tripropoxymethyl)nonadecyl]benzene

1,2,3,4,5-pentafluoro-6-[11-(tripropoxymethyl)nonadecyl]benzene (PubChem CID 172758790) has the molecular formula C35H59F5O3 and a molecular weight of 622.84 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-[11-(tripropoxymethyl)nonadecyl]benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-[11-(tripropoxymethyl)nonadecyl]benzene
PubChem CID172758790
Molecular FormulaC35H59F5O3
Molecular Weight622.84 g/mol
Exact Mass622.44
IUPAC Name1,2,3,4,5-pentafluoro-6-[11-(tripropoxymethyl)nonadecyl]benzene
SMILESCCCCCCCCC(CCCCCCCCCCc1c(F)c(F)c(F)c(F)c1F)C(OCCC)(OCCC)OCCC
InChIInChI=1S/C35H59F5O3/c1-5-9-10-11-16-19-22-28(35(41-25-6-2,42-26-7-3)43-27-8-4)23-20-17-14-12-13-15-18-21-24-29-30(36)32(38)34(40)33(39)31(29)37/h28H,5-27H2,1-4H3
InChIKeyLJYNGWDMIVBCKG-UHFFFAOYSA-N
XLogP11.74
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.84
LogP ≤ 511.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,2,3,4,5-pentafluoro-6-[5-[tri(propan-2-yloxy)methyl]tridecyl]benzene
CID 150781064
1-[6-(1,1-diethoxyethyl)tetradecyl]-2,3,4,5,6-pentafluorobenzene
CID 151908395
1-[9-[dimethoxy(propan-2-yloxy)methyl]heptadecyl]-2,3,4,5,6-pentafluorobenzene
CID 151377315
1,1-diethoxy-2-[7-(2,3,4,5,6-pentafluorophenyl)heptyl]decan-1-ol
CID 151896804
1,1-diethoxy-2-octyl-12-(2,3,4,5,6-pentafluorophenyl)dodecan-1-ol
CID 150317505
1-iodo-4-(tripropoxymethyl)dodecane
CID 151194630
1-[11-(1,1-dimethoxypropyl)nonadecyl]-2,3,4,5,6-pentafluorobenzene
CID 151173394
1,2,4-trifluoro-5-[4-(tripropoxymethyl)dodecyl]benzene
CID 172700843
1,1-dimethoxy-2-octyl-12-(2,3,4,5,6-pentafluorophenyl)dodecan-1-ol
CID 150937440
1-iodo-5-(tripropoxymethyl)tridecane
CID 150356922
1,2,3,4,5-pentafluoro-6-[4-(triethoxymethyl)dodecoxy]benzene
CID 151799681
1-fluoro-3-[3-(tripropoxymethyl)undecyl]benzene
CID 172707034

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-[11-(tripropoxymethyl)nonadecyl]benzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-[11-(tripropoxymethyl)nonadecyl]benzene (CID 172758790) is 1,2,3,4,5-pentafluoro-6-[11-(tripropoxymethyl)nonadecyl]benzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-[11-(tripropoxymethyl)nonadecyl]benzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-[11-(tripropoxymethyl)nonadecyl]benzene is CCCCCCCCC(CCCCCCCCCCc1c(F)c(F)c(F)c(F)c1F)C(OCCC)(OCCC)OCCC.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-[11-(tripropoxymethyl)nonadecyl]benzene?
The InChIKey is LJYNGWDMIVBCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H59F5O3/c1-5-9-10-11-16-19-22-28(35(41-25-6-2,42-26-7-3)43-27-8-4)23-20-17-14-12-13-15-18-21-24-29-30(36)32(38)34(40)33(39)31(29)37/h28H,5-27H2,1-4H3.
What are the key properties of 1,2,3,4,5-pentafluoro-6-[11-(tripropoxymethyl)nonadecyl]benzene?
1,2,3,4,5-pentafluoro-6-[11-(tripropoxymethyl)nonadecyl]benzene has a molecular weight of 622.84 g/mol, XLogP of 11.74, 28 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentafluoro-6-[11-(tripropoxymethyl)nonadecyl]benzene is sourced from PubChem (CID 172758790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).