2,2,3,3,4,4,4-heptafluorobutyl 2-(1,2,3,4-tetrahydrophenanthren-4-yl)acetate

C20H17F7O2 — CID 91727603

IUPAC2,2,3,3,4,4,4-heptafluorobutyl 2-(1,2,3,4-tetrahydrophenanthren-4-yl)acetate
SMILESO=C(CC1CCCc2ccc3ccccc3c21)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H17F7O2/c21-18(22,19(23,24)20(25,26)27)11-29-16(28)10-14-6-3-5-13-9-8-12-4-1-2-7-15(12)17(13)14/h1-2,4,7-9,14H,3,5-6,10-11H2
InChIKeyCBEPRIWEJAXZSU-UHFFFAOYSA-N
MW422.34 g/mol
LogP6.03
Rot. Bonds5

About 2,2,3,3,4,4,4-heptafluorobutyl 2-(1,2,3,4-tetrahydrophenanthren-4-yl)acetate

2,2,3,3,4,4,4-heptafluorobutyl 2-(1,2,3,4-tetrahydrophenanthren-4-yl)acetate (PubChem CID 91727603) has the molecular formula C20H17F7O2 and a molecular weight of 422.34 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluorobutyl 2-(1,2,3,4-tetrahydrophenanthren-4-yl)acetate.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluorobutyl 2-(1,2,3,4-tetrahydrophenanthren-4-yl)acetate
PubChem CID91727603
Molecular FormulaC20H17F7O2
Molecular Weight422.34 g/mol
Exact Mass422.11
IUPAC Name2,2,3,3,4,4,4-heptafluorobutyl 2-(1,2,3,4-tetrahydrophenanthren-4-yl)acetate
SMILESO=C(CC1CCCc2ccc3ccccc3c21)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H17F7O2/c21-18(22,19(23,24)20(25,26)27)11-29-16(28)10-14-6-3-5-13-9-8-12-4-1-2-7-15(12)17(13)14/h1-2,4,7-9,14H,3,5-6,10-11H2
InChIKeyCBEPRIWEJAXZSU-UHFFFAOYSA-N
XLogP6.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.34
LogP ≤ 56.03
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 2,2,3,3,4,4,4-heptafluorobutyl 2-(1,2,3,4-tetrahydrophenanthren-4-yl)acetate?
The IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl 2-(1,2,3,4-tetrahydrophenanthren-4-yl)acetate (CID 91727603) is 2,2,3,3,4,4,4-heptafluorobutyl 2-(1,2,3,4-tetrahydrophenanthren-4-yl)acetate.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluorobutyl 2-(1,2,3,4-tetrahydrophenanthren-4-yl)acetate?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluorobutyl 2-(1,2,3,4-tetrahydrophenanthren-4-yl)acetate is O=C(CC1CCCc2ccc3ccccc3c21)OCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluorobutyl 2-(1,2,3,4-tetrahydrophenanthren-4-yl)acetate?
The InChIKey is CBEPRIWEJAXZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F7O2/c21-18(22,19(23,24)20(25,26)27)11-29-16(28)10-14-6-3-5-13-9-8-12-4-1-2-7-15(12)17(13)14/h1-2,4,7-9,14H,3,5-6,10-11H2.
What are the key properties of 2,2,3,3,4,4,4-heptafluorobutyl 2-(1,2,3,4-tetrahydrophenanthren-4-yl)acetate?
2,2,3,3,4,4,4-heptafluorobutyl 2-(1,2,3,4-tetrahydrophenanthren-4-yl)acetate has a molecular weight of 422.34 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluorobutyl 2-(1,2,3,4-tetrahydrophenanthren-4-yl)acetate is sourced from PubChem (CID 91727603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).