1-(2-anthracen-2-yl-1,1,1,3,3,3-hexafluoropropan-2-yl)oxybutan-2-ol

C21H18F6O2 — CID 58952854

IUPAC1-(2-anthracen-2-yl-1,1,1,3,3,3-hexafluoropropan-2-yl)oxybutan-2-ol
SMILESCCC(O)COC(c1ccc2cc3ccccc3cc2c1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H18F6O2/c1-2-18(28)12-29-19(20(22,23)24,21(25,26)27)17-8-7-15-9-13-5-3-4-6-14(13)10-16(15)11-17/h3-11,18,28H,2,12H2,1H3
InChIKeyMKRCLOYCLAQAGX-UHFFFAOYSA-N
MW416.36 g/mol
LogP6.10
Rot. Bonds5

About 1-(2-anthracen-2-yl-1,1,1,3,3,3-hexafluoropropan-2-yl)oxybutan-2-ol

1-(2-anthracen-2-yl-1,1,1,3,3,3-hexafluoropropan-2-yl)oxybutan-2-ol (PubChem CID 58952854) has the molecular formula C21H18F6O2 and a molecular weight of 416.36 g/mol. Its IUPAC name is 1-(2-anthracen-2-yl-1,1,1,3,3,3-hexafluoropropan-2-yl)oxybutan-2-ol.

Molecular Properties

Compound Name1-(2-anthracen-2-yl-1,1,1,3,3,3-hexafluoropropan-2-yl)oxybutan-2-ol
PubChem CID58952854
Molecular FormulaC21H18F6O2
Molecular Weight416.36 g/mol
Exact Mass416.12
IUPAC Name1-(2-anthracen-2-yl-1,1,1,3,3,3-hexafluoropropan-2-yl)oxybutan-2-ol
SMILESCCC(O)COC(c1ccc2cc3ccccc3cc2c1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H18F6O2/c1-2-18(28)12-29-19(20(22,23)24,21(25,26)27)17-8-7-15-9-13-5-3-4-6-14(13)10-16(15)11-17/h3-11,18,28H,2,12H2,1H3
InChIKeyMKRCLOYCLAQAGX-UHFFFAOYSA-N
XLogP6.10
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.36
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-anthracen-2-yl-1,1,1,3,3,3-hexafluoropropan-2-yl)oxybutan-2-ol?
The IUPAC name of 1-(2-anthracen-2-yl-1,1,1,3,3,3-hexafluoropropan-2-yl)oxybutan-2-ol (CID 58952854) is 1-(2-anthracen-2-yl-1,1,1,3,3,3-hexafluoropropan-2-yl)oxybutan-2-ol.
What is the SMILES notation for 1-(2-anthracen-2-yl-1,1,1,3,3,3-hexafluoropropan-2-yl)oxybutan-2-ol?
The canonical SMILES for 1-(2-anthracen-2-yl-1,1,1,3,3,3-hexafluoropropan-2-yl)oxybutan-2-ol is CCC(O)COC(c1ccc2cc3ccccc3cc2c1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(2-anthracen-2-yl-1,1,1,3,3,3-hexafluoropropan-2-yl)oxybutan-2-ol?
The InChIKey is MKRCLOYCLAQAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6O2/c1-2-18(28)12-29-19(20(22,23)24,21(25,26)27)17-8-7-15-9-13-5-3-4-6-14(13)10-16(15)11-17/h3-11,18,28H,2,12H2,1H3.
What are the key properties of 1-(2-anthracen-2-yl-1,1,1,3,3,3-hexafluoropropan-2-yl)oxybutan-2-ol?
1-(2-anthracen-2-yl-1,1,1,3,3,3-hexafluoropropan-2-yl)oxybutan-2-ol has a molecular weight of 416.36 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-anthracen-2-yl-1,1,1,3,3,3-hexafluoropropan-2-yl)oxybutan-2-ol is sourced from PubChem (CID 58952854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).