1-(3-bromo-3-phenylpropyl)-3,5-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)benzene

C37H25BrF34O2 — CID 102086907

IUPAC1-(3-bromo-3-phenylpropyl)-3,5-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)benzene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCOc1cc(CCC(Br)c2ccccc2)cc(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/C37H25BrF34O2/c38-21(18-6-2-1-3-7-18)9-8-17-14-19(73-12-4-10-22(39,40)24(43,44)26(47,48)28(51,52)30(55,56)32(59,60)34(63,64)36(67,68)69)16-20(15-17)74-13-5-11-23(41,42)25(45,46)27(49,50)29(53,54)31(57,58)33(61,62)35(65,66)37(70,71)72/h1-3,6-7,14-16,21H,4-5,8-13H2
InChIKeyYBZNIPPTRUWEBR-UHFFFAOYSA-N
MW1227.44 g/mol
LogP17.09
Rot. Bonds26

About 1-(3-bromo-3-phenylpropyl)-3,5-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)benzene

1-(3-bromo-3-phenylpropyl)-3,5-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)benzene (PubChem CID 102086907) has the molecular formula C37H25BrF34O2 and a molecular weight of 1227.44 g/mol. Its IUPAC name is 1-(3-bromo-3-phenylpropyl)-3,5-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)benzene.

Molecular Properties

Compound Name1-(3-bromo-3-phenylpropyl)-3,5-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)benzene
PubChem CID102086907
Molecular FormulaC37H25BrF34O2
Molecular Weight1227.44 g/mol
Exact Mass1226.05
IUPAC Name1-(3-bromo-3-phenylpropyl)-3,5-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)benzene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCOc1cc(CCC(Br)c2ccccc2)cc(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/C37H25BrF34O2/c38-21(18-6-2-1-3-7-18)9-8-17-14-19(73-12-4-10-22(39,40)24(43,44)26(47,48)28(51,52)30(55,56)32(59,60)34(63,64)36(67,68)69)16-20(15-17)74-13-5-11-23(41,42)25(45,46)27(49,50)29(53,54)31(57,58)33(61,62)35(65,66)37(70,71)72/h1-3,6-7,14-16,21H,4-5,8-13H2
InChIKeyYBZNIPPTRUWEBR-UHFFFAOYSA-N
XLogP17.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001227.44
LogP ≤ 517.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-3-phenylpropyl)-3,5-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)benzene?
The IUPAC name of 1-(3-bromo-3-phenylpropyl)-3,5-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)benzene (CID 102086907) is 1-(3-bromo-3-phenylpropyl)-3,5-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)benzene.
What is the SMILES notation for 1-(3-bromo-3-phenylpropyl)-3,5-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)benzene?
The canonical SMILES for 1-(3-bromo-3-phenylpropyl)-3,5-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)benzene is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCOc1cc(CCC(Br)c2ccccc2)cc(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 1-(3-bromo-3-phenylpropyl)-3,5-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)benzene?
The InChIKey is YBZNIPPTRUWEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25BrF34O2/c38-21(18-6-2-1-3-7-18)9-8-17-14-19(73-12-4-10-22(39,40)24(43,44)26(47,48)28(51,52)30(55,56)32(59,60)34(63,64)36(67,68)69)16-20(15-17)74-13-5-11-23(41,42)25(45,46)27(49,50)29(53,54)31(57,58)33(61,62)35(65,66)37(70,71)72/h1-3,6-7,14-16,21H,4-5,8-13H2.
What are the key properties of 1-(3-bromo-3-phenylpropyl)-3,5-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)benzene?
1-(3-bromo-3-phenylpropyl)-3,5-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)benzene has a molecular weight of 1227.44 g/mol, XLogP of 17.09, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-3-phenylpropyl)-3,5-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)benzene is sourced from PubChem (CID 102086907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).