[3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl 2-bromo-2-methylpropanoate

C44H28BrF51O5 — CID 87533394

IUPAC[3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OCc1cc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C44H28BrF51O5/c1-20(2,45)19(97)101-14-15-12-16(98-9-3-6-21(46,47)24(52,53)27(58,59)30(64,65)33(70,71)36(76,77)39(82,83)42(88,89)90)18(100-11-5-8-23(50,51)26(56,57)29(62,63)32(68,69)35(74,75)38(80,81)41(86,87)44(94,95)96)17(13-15)99-10-4-7-22(48,49)25(54,55)28(60,61)31(66,67)34(72,73)37(78,79)40(84,85)43(91,92)93/h12-13H,3-11,14H2,1-2H3
InChIKeyTTYSCPPXIQHYKE-UHFFFAOYSA-N
MW1685.51 g/mol
LogP21.41
Rot. Bonds36

About [3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl 2-bromo-2-methylpropanoate

[3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl 2-bromo-2-methylpropanoate (PubChem CID 87533394) has the molecular formula C44H28BrF51O5 and a molecular weight of 1685.51 g/mol. Its IUPAC name is [3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name[3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl 2-bromo-2-methylpropanoate
PubChem CID87533394
Molecular FormulaC44H28BrF51O5
Molecular Weight1685.51 g/mol
Exact Mass1684.03
IUPAC Name[3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OCc1cc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C44H28BrF51O5/c1-20(2,45)19(97)101-14-15-12-16(98-9-3-6-21(46,47)24(52,53)27(58,59)30(64,65)33(70,71)36(76,77)39(82,83)42(88,89)90)18(100-11-5-8-23(50,51)26(56,57)29(62,63)32(68,69)35(74,75)38(80,81)41(86,87)44(94,95)96)17(13-15)99-10-4-7-22(48,49)25(54,55)28(60,61)31(66,67)34(72,73)37(78,79)40(84,85)43(91,92)93/h12-13H,3-11,14H2,1-2H3
InChIKeyTTYSCPPXIQHYKE-UHFFFAOYSA-N
XLogP21.41
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001685.51
LogP ≤ 521.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl 2-bromo-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl 2-bromo-2-methylpropanoate?
The IUPAC name of [3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl 2-bromo-2-methylpropanoate (CID 87533394) is [3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl 2-bromo-2-methylpropanoate.
What is the SMILES notation for [3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl 2-bromo-2-methylpropanoate?
The canonical SMILES for [3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl 2-bromo-2-methylpropanoate is CC(C)(Br)C(=O)OCc1cc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of [3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl 2-bromo-2-methylpropanoate?
The InChIKey is TTYSCPPXIQHYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28BrF51O5/c1-20(2,45)19(97)101-14-15-12-16(98-9-3-6-21(46,47)24(52,53)27(58,59)30(64,65)33(70,71)36(76,77)39(82,83)42(88,89)90)18(100-11-5-8-23(50,51)26(56,57)29(62,63)32(68,69)35(74,75)38(80,81)41(86,87)44(94,95)96)17(13-15)99-10-4-7-22(48,49)25(54,55)28(60,61)31(66,67)34(72,73)37(78,79)40(84,85)43(91,92)93/h12-13H,3-11,14H2,1-2H3.
What are the key properties of [3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl 2-bromo-2-methylpropanoate?
[3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl 2-bromo-2-methylpropanoate has a molecular weight of 1685.51 g/mol, XLogP of 21.41, 36 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl 2-bromo-2-methylpropanoate is sourced from PubChem (CID 87533394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).