2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 4-[4-[(2S)-2-methylbutyl]phenyl]benzoate

C26H21F15O2 — CID 138396497

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 4-[4-[(2S)-2-methylbutyl]phenyl]benzoate
SMILESCC[C@H](C)Cc1ccc(-c2ccc(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C26H21F15O2/c1-3-14(2)12-15-4-6-16(7-5-15)17-8-10-18(11-9-17)19(42)43-13-20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)41/h4-11,14H,3,12-13H2,1-2H3/t14-/m0/s1
InChIKeyOSQAPZGHDQYVKC-AWEZNQCLSA-N
MW650.42 g/mol
LogP9.47
Rot. Bonds12

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 4-[4-[(2S)-2-methylbutyl]phenyl]benzoate

2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 4-[4-[(2S)-2-methylbutyl]phenyl]benzoate (PubChem CID 138396497) has the molecular formula C26H21F15O2 and a molecular weight of 650.42 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 4-[4-[(2S)-2-methylbutyl]phenyl]benzoate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 4-[4-[(2S)-2-methylbutyl]phenyl]benzoate
PubChem CID138396497
Molecular FormulaC26H21F15O2
Molecular Weight650.42 g/mol
Exact Mass650.13
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 4-[4-[(2S)-2-methylbutyl]phenyl]benzoate
SMILESCC[C@H](C)Cc1ccc(-c2ccc(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C26H21F15O2/c1-3-14(2)12-15-4-6-16(7-5-15)17-8-10-18(11-9-17)19(42)43-13-20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)41/h4-11,14H,3,12-13H2,1-2H3/t14-/m0/s1
InChIKeyOSQAPZGHDQYVKC-AWEZNQCLSA-N
XLogP9.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.42
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 4-[4-[(2S)-2-methylbutyl]phenyl]benzoate?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 4-[4-[(2S)-2-methylbutyl]phenyl]benzoate (CID 138396497) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 4-[4-[(2S)-2-methylbutyl]phenyl]benzoate.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 4-[4-[(2S)-2-methylbutyl]phenyl]benzoate?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 4-[4-[(2S)-2-methylbutyl]phenyl]benzoate is CC[C@H](C)Cc1ccc(-c2ccc(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 4-[4-[(2S)-2-methylbutyl]phenyl]benzoate?
The InChIKey is OSQAPZGHDQYVKC-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H21F15O2/c1-3-14(2)12-15-4-6-16(7-5-15)17-8-10-18(11-9-17)19(42)43-13-20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)41/h4-11,14H,3,12-13H2,1-2H3/t14-/m0/s1.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 4-[4-[(2S)-2-methylbutyl]phenyl]benzoate?
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 4-[4-[(2S)-2-methylbutyl]phenyl]benzoate has a molecular weight of 650.42 g/mol, XLogP of 9.47, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 4-[4-[(2S)-2-methylbutyl]phenyl]benzoate is sourced from PubChem (CID 138396497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).