1-(4-butan-2-yloxyphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol

C24H21F13O2 — CID 162348337

IUPAC1-(4-butan-2-yloxyphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol
SMILESCCC(C)Oc1ccc(C(O)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2ccccc2)cc1
InChIInChI=1S/C24H21F13O2/c1-3-14(2)39-17-11-9-16(10-12-17)18(38,15-7-5-4-6-8-15)13-19(25,26)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)37/h4-12,14,38H,3,13H2,1-2H3
InChIKeyQZJMIVPIUPQPQR-UHFFFAOYSA-N
MW588.40 g/mol
LogP8.23
Rot. Bonds11

About 1-(4-butan-2-yloxyphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol

1-(4-butan-2-yloxyphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol (PubChem CID 162348337) has the molecular formula C24H21F13O2 and a molecular weight of 588.40 g/mol. Its IUPAC name is 1-(4-butan-2-yloxyphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol.

Molecular Properties

Compound Name1-(4-butan-2-yloxyphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol
PubChem CID162348337
Molecular FormulaC24H21F13O2
Molecular Weight588.40 g/mol
Exact Mass588.13
IUPAC Name1-(4-butan-2-yloxyphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol
SMILESCCC(C)Oc1ccc(C(O)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2ccccc2)cc1
InChIInChI=1S/C24H21F13O2/c1-3-14(2)39-17-11-9-16(10-12-17)18(38,15-7-5-4-6-8-15)13-19(25,26)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)37/h4-12,14,38H,3,13H2,1-2H3
InChIKeyQZJMIVPIUPQPQR-UHFFFAOYSA-N
XLogP8.23
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.40
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyl-1-(4-propan-2-yloxyphenyl)octan-1-ol
CID 162347980
2-(4-butan-2-yloxyphenyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol
CID 156764771
2-(3-butan-2-yloxyphenyl)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctan-2-ol
CID 156765720
1-[4-(dimethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol
CID 162348335
1-(3-chlorophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol
CID 162347445
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyl-1-(2-propoxyphenyl)octan-1-ol
CID 162348113
1-butan-2-yloxy-2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene
CID 156765220
1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methoxydecan-2-yl)-4-propan-2-yloxybenzene
CID 156765154
1-butan-2-yloxy-2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene
CID 156763308
5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-3-(3-methoxyphenyl)-2-phenyldecan-3-ol
CID 162347326
(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene
CID 156765058
1-(4-butan-2-yloxyphenyl)-3,3,4,4,4-pentafluorobutan-1-ol
CID 156763584

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-yloxyphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol?
The IUPAC name of 1-(4-butan-2-yloxyphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol (CID 162348337) is 1-(4-butan-2-yloxyphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol.
What is the SMILES notation for 1-(4-butan-2-yloxyphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol?
The canonical SMILES for 1-(4-butan-2-yloxyphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol is CCC(C)Oc1ccc(C(O)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2ccccc2)cc1.
What is the InChIKey of 1-(4-butan-2-yloxyphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol?
The InChIKey is QZJMIVPIUPQPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F13O2/c1-3-14(2)39-17-11-9-16(10-12-17)18(38,15-7-5-4-6-8-15)13-19(25,26)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)37/h4-12,14,38H,3,13H2,1-2H3.
What are the key properties of 1-(4-butan-2-yloxyphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol?
1-(4-butan-2-yloxyphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol has a molecular weight of 588.40 g/mol, XLogP of 8.23, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-yloxyphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol is sourced from PubChem (CID 162348337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).