3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-bromo-4-octoxybenzoate

C25H24BrF17O3 — CID 100922458

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-bromo-4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1Br
InChIInChI=1S/C25H24BrF17O3/c1-2-3-4-5-6-7-11-45-16-9-8-14(13-15(16)26)17(44)46-12-10-18(27,28)19(29,30)20(31,32)21(33,34)22(35,36)23(37,38)24(39,40)25(41,42)43/h8-9,13H,2-7,10-12H2,1H3
InChIKeyXKBHYMYLFDFCDU-UHFFFAOYSA-N
MW775.33 g/mol
LogP10.74
Rot. Bonds18

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-bromo-4-octoxybenzoate

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-bromo-4-octoxybenzoate (PubChem CID 100922458) has the molecular formula C25H24BrF17O3 and a molecular weight of 775.33 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-bromo-4-octoxybenzoate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-bromo-4-octoxybenzoate
PubChem CID100922458
Molecular FormulaC25H24BrF17O3
Molecular Weight775.33 g/mol
Exact Mass774.06
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-bromo-4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1Br
InChIInChI=1S/C25H24BrF17O3/c1-2-3-4-5-6-7-11-45-16-9-8-14(13-15(16)26)17(44)46-12-10-18(27,28)19(29,30)20(31,32)21(33,34)22(35,36)23(37,38)24(39,40)25(41,42)43/h8-9,13H,2-7,10-12H2,1H3
InChIKeyXKBHYMYLFDFCDU-UHFFFAOYSA-N
XLogP10.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.33
LogP ≤ 510.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexyl 3-bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)benzoate
CID 100925131
octyl 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)benzoate
CID 100925120
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate
CID 101148777
[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate
CID 101148784
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate
CID 102124974
propyl 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxy)benzoate
CID 100925132
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3,5-bis[6-(hexylamino)-6-oxohexoxy]benzoate
CID 102220064
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 4-(4-octoxyphenyl)benzoate
CID 88619842
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-[[4-(6-bromohexoxy)phenyl]diazenyl]benzoate
CID 101042766
4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-pentyl benzene-1,4-dicarboxylate
CID 91743507
[4-[(2S)-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1-oxopropan-2-yl]oxyphenyl] 4-octoxybenzoate
CID 102345268
[4-(4-octoxyphenyl)phenyl] 3-bromo-4-pentoxybenzoate
CID 19846838

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-bromo-4-octoxybenzoate?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-bromo-4-octoxybenzoate (CID 100922458) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-bromo-4-octoxybenzoate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-bromo-4-octoxybenzoate?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-bromo-4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1Br.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-bromo-4-octoxybenzoate?
The InChIKey is XKBHYMYLFDFCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrF17O3/c1-2-3-4-5-6-7-11-45-16-9-8-14(13-15(16)26)17(44)46-12-10-18(27,28)19(29,30)20(31,32)21(33,34)22(35,36)23(37,38)24(39,40)25(41,42)43/h8-9,13H,2-7,10-12H2,1H3.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-bromo-4-octoxybenzoate?
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-bromo-4-octoxybenzoate has a molecular weight of 775.33 g/mol, XLogP of 10.74, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-bromo-4-octoxybenzoate is sourced from PubChem (CID 100922458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).