1,2,3,4,5-pentafluoro-6-[5-[tri(propan-2-yloxy)methyl]tridecyl]benzene

C29H47F5O3 — CID 150781064

IUPAC1,2,3,4,5-pentafluoro-6-[5-[tri(propan-2-yloxy)methyl]tridecyl]benzene
SMILESCCCCCCCCC(CCCCc1c(F)c(F)c(F)c(F)c1F)C(OC(C)C)(OC(C)C)OC(C)C
InChIInChI=1S/C29H47F5O3/c1-8-9-10-11-12-13-16-22(29(35-19(2)3,36-20(4)5)37-21(6)7)17-14-15-18-23-24(30)26(32)28(34)27(33)25(23)31/h19-22H,8-18H2,1-7H3
InChIKeyKBWRONGIONDSPP-UHFFFAOYSA-N
MW538.68 g/mol
LogP9.39
Rot. Bonds19

About 1,2,3,4,5-pentafluoro-6-[5-[tri(propan-2-yloxy)methyl]tridecyl]benzene

1,2,3,4,5-pentafluoro-6-[5-[tri(propan-2-yloxy)methyl]tridecyl]benzene (PubChem CID 150781064) has the molecular formula C29H47F5O3 and a molecular weight of 538.68 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-[5-[tri(propan-2-yloxy)methyl]tridecyl]benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-[5-[tri(propan-2-yloxy)methyl]tridecyl]benzene
PubChem CID150781064
Molecular FormulaC29H47F5O3
Molecular Weight538.68 g/mol
Exact Mass538.34
IUPAC Name1,2,3,4,5-pentafluoro-6-[5-[tri(propan-2-yloxy)methyl]tridecyl]benzene
SMILESCCCCCCCCC(CCCCc1c(F)c(F)c(F)c(F)c1F)C(OC(C)C)(OC(C)C)OC(C)C
InChIInChI=1S/C29H47F5O3/c1-8-9-10-11-12-13-16-22(29(35-19(2)3,36-20(4)5)37-21(6)7)17-14-15-18-23-24(30)26(32)28(34)27(33)25(23)31/h19-22H,8-18H2,1-7H3
InChIKeyKBWRONGIONDSPP-UHFFFAOYSA-N
XLogP9.39
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.68
LogP ≤ 59.39
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-[9-[dimethoxy(propan-2-yloxy)methyl]heptadecyl]-2,3,4,5,6-pentafluorobenzene
CID 151377315
2-[5-(2,3,4,5,6-pentafluorophenyl)pentyl]-1,1-di(propan-2-yloxy)decan-1-ol
CID 151900182
1,2,3,4,5-pentafluoro-6-[11-(tripropoxymethyl)nonadecyl]benzene
CID 172758790
1-[6-(1,1-diethoxyethyl)tetradecyl]-2,3,4,5,6-pentafluorobenzene
CID 151908395
1,2,3,4,5-pentafluoro-6-[4-[tri(propan-2-yloxy)methyl]dodecan-2-yl]benzene
CID 150407829
1-[11-(1,1-dimethoxypropyl)nonadecyl]-2,3,4,5,6-pentafluorobenzene
CID 151173394
1,1-dimethoxy-2-octyl-12-(2,3,4,5,6-pentafluorophenyl)dodecan-1-ol
CID 150937440
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
1,2,3-trifluoro-5-[2-[tri(propan-2-yloxy)methyl]decyl]benzene
CID 150622885
(2,3,4,5,6-pentafluorophenyl) N-[2-[tri(propan-2-yloxy)methyl]decyl]carbamate
CID 150021143
1,1,1-trifluoro-3-[tri(propan-2-yloxy)methyl]undecane
CID 151669303

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-[5-[tri(propan-2-yloxy)methyl]tridecyl]benzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-[5-[tri(propan-2-yloxy)methyl]tridecyl]benzene (CID 150781064) is 1,2,3,4,5-pentafluoro-6-[5-[tri(propan-2-yloxy)methyl]tridecyl]benzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-[5-[tri(propan-2-yloxy)methyl]tridecyl]benzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-[5-[tri(propan-2-yloxy)methyl]tridecyl]benzene is CCCCCCCCC(CCCCc1c(F)c(F)c(F)c(F)c1F)C(OC(C)C)(OC(C)C)OC(C)C.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-[5-[tri(propan-2-yloxy)methyl]tridecyl]benzene?
The InChIKey is KBWRONGIONDSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47F5O3/c1-8-9-10-11-12-13-16-22(29(35-19(2)3,36-20(4)5)37-21(6)7)17-14-15-18-23-24(30)26(32)28(34)27(33)25(23)31/h19-22H,8-18H2,1-7H3.
What are the key properties of 1,2,3,4,5-pentafluoro-6-[5-[tri(propan-2-yloxy)methyl]tridecyl]benzene?
1,2,3,4,5-pentafluoro-6-[5-[tri(propan-2-yloxy)methyl]tridecyl]benzene has a molecular weight of 538.68 g/mol, XLogP of 9.39, 19 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-[5-[tri(propan-2-yloxy)methyl]tridecyl]benzene is sourced from PubChem (CID 150781064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).