hexyl 3-bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)benzoate

C23H20BrF17O3 — CID 100925131

IUPAChexyl 3-bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)benzoate
SMILESCCCCCCOC(=O)c1ccc(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)c(Br)c1
InChIInChI=1S/C23H20BrF17O3/c1-2-3-4-5-9-44-15(42)12-6-7-14(13(24)11-12)43-10-8-16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)23(39,40)41/h6-7,11H,2-5,8-10H2,1H3
InChIKeyALRHATNZZWHKDY-UHFFFAOYSA-N
MW747.28 g/mol
LogP9.96
Rot. Bonds16

About hexyl 3-bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)benzoate

hexyl 3-bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)benzoate (PubChem CID 100925131) has the molecular formula C23H20BrF17O3 and a molecular weight of 747.28 g/mol. Its IUPAC name is hexyl 3-bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)benzoate.

Molecular Properties

Compound Namehexyl 3-bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)benzoate
PubChem CID100925131
Molecular FormulaC23H20BrF17O3
Molecular Weight747.28 g/mol
Exact Mass746.03
IUPAC Namehexyl 3-bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)benzoate
SMILESCCCCCCOC(=O)c1ccc(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)c(Br)c1
InChIInChI=1S/C23H20BrF17O3/c1-2-3-4-5-9-44-15(42)12-6-7-14(13(24)11-12)43-10-8-16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)23(39,40)41/h6-7,11H,2-5,8-10H2,1H3
InChIKeyALRHATNZZWHKDY-UHFFFAOYSA-N
XLogP9.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.28
LogP ≤ 59.96
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

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-bromo-4-octoxybenzoate
CID 100922458
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
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
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate
CID 102124974
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 4-(4-octoxyphenyl)benzoate
CID 88619842
4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-pentyl benzene-1,4-dicarboxylate
CID 91743507
1-O-octadecyl 4-O-(2,2,3,3,3-pentafluoropropyl) benzene-1,4-dicarboxylate
CID 91741597
1-O-heptyl 4-O-(2,2,3,3,3-pentafluoropropyl) benzene-1,4-dicarboxylate
CID 91740717
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-4-pentoxybenzene
CID 101359818
6-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoyl]oxyhexyl 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoate
CID 177401041

Frequently Asked Questions

What is the IUPAC name of hexyl 3-bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)benzoate?
The IUPAC name of 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) is hexyl 3-bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)benzoate.
What is the SMILES notation for hexyl 3-bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)benzoate?
The canonical SMILES for hexyl 3-bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)benzoate is CCCCCCOC(=O)c1ccc(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)c(Br)c1.
What is the InChIKey of hexyl 3-bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)benzoate?
The InChIKey is ALRHATNZZWHKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrF17O3/c1-2-3-4-5-9-44-15(42)12-6-7-14(13(24)11-12)43-10-8-16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)23(39,40)41/h6-7,11H,2-5,8-10H2,1H3.
What are the key properties of hexyl 3-bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)benzoate?
hexyl 3-bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)benzoate has a molecular weight of 747.28 g/mol, XLogP of 9.96, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3-bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)benzoate is sourced from PubChem (CID 100925131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).