[4-[4-(1,1,2,2,3,3,4-heptafluorobutoxymethyl)phenyl]phenyl]methanol

C18H15F7O2 — CID 87355900

IUPAC[4-[4-(1,1,2,2,3,3,4-heptafluorobutoxymethyl)phenyl]phenyl]methanol
SMILESOCc1ccc(-c2ccc(COC(F)(F)C(F)(F)C(F)(F)CF)cc2)cc1
InChIInChI=1S/C18H15F7O2/c19-11-16(20,21)17(22,23)18(24,25)27-10-13-3-7-15(8-4-13)14-5-1-12(9-26)2-6-14/h1-8,26H,9-11H2
InChIKeyIYLBJDMMEPZVRI-UHFFFAOYSA-N
MW396.30 g/mol
LogP5.20
Rot. Bonds8

About [4-[4-(1,1,2,2,3,3,4-heptafluorobutoxymethyl)phenyl]phenyl]methanol

[4-[4-(1,1,2,2,3,3,4-heptafluorobutoxymethyl)phenyl]phenyl]methanol (PubChem CID 87355900) has the molecular formula C18H15F7O2 and a molecular weight of 396.30 g/mol. Its IUPAC name is [4-[4-(1,1,2,2,3,3,4-heptafluorobutoxymethyl)phenyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[4-(1,1,2,2,3,3,4-heptafluorobutoxymethyl)phenyl]phenyl]methanol
PubChem CID87355900
Molecular FormulaC18H15F7O2
Molecular Weight396.30 g/mol
Exact Mass396.10
IUPAC Name[4-[4-(1,1,2,2,3,3,4-heptafluorobutoxymethyl)phenyl]phenyl]methanol
SMILESOCc1ccc(-c2ccc(COC(F)(F)C(F)(F)C(F)(F)CF)cc2)cc1
InChIInChI=1S/C18H15F7O2/c19-11-16(20,21)17(22,23)18(24,25)27-10-13-3-7-15(8-4-13)14-5-1-12(9-26)2-6-14/h1-8,26H,9-11H2
InChIKeyIYLBJDMMEPZVRI-UHFFFAOYSA-N
XLogP5.20
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.30
LogP ≤ 55.20
H-Bond Donors ≤ 51
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 [4-[4-(1,1,2,2,3,3,4-heptafluorobutoxymethyl)phenyl]phenyl]methanol?
The IUPAC name of [4-[4-(1,1,2,2,3,3,4-heptafluorobutoxymethyl)phenyl]phenyl]methanol (CID 87355900) is [4-[4-(1,1,2,2,3,3,4-heptafluorobutoxymethyl)phenyl]phenyl]methanol.
What is the SMILES notation for [4-[4-(1,1,2,2,3,3,4-heptafluorobutoxymethyl)phenyl]phenyl]methanol?
The canonical SMILES for [4-[4-(1,1,2,2,3,3,4-heptafluorobutoxymethyl)phenyl]phenyl]methanol is OCc1ccc(-c2ccc(COC(F)(F)C(F)(F)C(F)(F)CF)cc2)cc1.
What is the InChIKey of [4-[4-(1,1,2,2,3,3,4-heptafluorobutoxymethyl)phenyl]phenyl]methanol?
The InChIKey is IYLBJDMMEPZVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F7O2/c19-11-16(20,21)17(22,23)18(24,25)27-10-13-3-7-15(8-4-13)14-5-1-12(9-26)2-6-14/h1-8,26H,9-11H2.
What are the key properties of [4-[4-(1,1,2,2,3,3,4-heptafluorobutoxymethyl)phenyl]phenyl]methanol?
[4-[4-(1,1,2,2,3,3,4-heptafluorobutoxymethyl)phenyl]phenyl]methanol has a molecular weight of 396.30 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(1,1,2,2,3,3,4-heptafluorobutoxymethyl)phenyl]phenyl]methanol is sourced from PubChem (CID 87355900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).