4-[[2,4-difluoro-6-(1-fluoropropyl)phenyl]methyl]-2,2-difluoro-7-(trifluoromethylamino)-1,3-dihydroinden-1-ol;fluoroethene

C22H20F9NO — CID 171619858

IUPAC4-[[2,4-difluoro-6-(1-fluoropropyl)phenyl]methyl]-2,2-difluoro-7-(trifluoromethylamino)-1,3-dihydroinden-1-ol;fluoroethene
SMILESC=CF.CCC(F)c1cc(F)cc(F)c1Cc1ccc(NC(F)(F)F)c2c1CC(F)(F)C2O
InChIInChI=1S/C20H17F8NO.C2H3F/c1-2-14(22)12-6-10(21)7-15(23)11(12)5-9-3-4-16(29-20(26,27)28)17-13(9)8-19(24,25)18(17)30;1-2-3/h3-4,6-7,14,18,29-30H,2,5,8H2,1H3;2H,1H2
InChIKeyAVPRRJGWFCBMEW-UHFFFAOYSA-N
MW485.39 g/mol
LogP7.23
Rot. Bonds5

About 4-[[2,4-difluoro-6-(1-fluoropropyl)phenyl]methyl]-2,2-difluoro-7-(trifluoromethylamino)-1,3-dihydroinden-1-ol;fluoroethene

4-[[2,4-difluoro-6-(1-fluoropropyl)phenyl]methyl]-2,2-difluoro-7-(trifluoromethylamino)-1,3-dihydroinden-1-ol;fluoroethene (PubChem CID 171619858) has the molecular formula C22H20F9NO and a molecular weight of 485.39 g/mol. Its IUPAC name is 4-[[2,4-difluoro-6-(1-fluoropropyl)phenyl]methyl]-2,2-difluoro-7-(trifluoromethylamino)-1,3-dihydroinden-1-ol;fluoroethene.

Molecular Properties

Compound Name4-[[2,4-difluoro-6-(1-fluoropropyl)phenyl]methyl]-2,2-difluoro-7-(trifluoromethylamino)-1,3-dihydroinden-1-ol;fluoroethene
PubChem CID171619858
Molecular FormulaC22H20F9NO
Molecular Weight485.39 g/mol
Exact Mass485.14
IUPAC Name4-[[2,4-difluoro-6-(1-fluoropropyl)phenyl]methyl]-2,2-difluoro-7-(trifluoromethylamino)-1,3-dihydroinden-1-ol;fluoroethene
SMILESC=CF.CCC(F)c1cc(F)cc(F)c1Cc1ccc(NC(F)(F)F)c2c1CC(F)(F)C2O
InChIInChI=1S/C20H17F8NO.C2H3F/c1-2-14(22)12-6-10(21)7-15(23)11(12)5-9-3-4-16(29-20(26,27)28)17-13(9)8-19(24,25)18(17)30;1-2-3/h3-4,6-7,14,18,29-30H,2,5,8H2,1H3;2H,1H2
InChIKeyAVPRRJGWFCBMEW-UHFFFAOYSA-N
XLogP7.23
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.39
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2,4-difluoro-6-(1-fluoropropyl)phenyl]methyl]-2,2-difluoro-7-(trifluoromethylamino)-1,3-dihydroinden-1-ol;fluoroethene?
The IUPAC name of 4-[[2,4-difluoro-6-(1-fluoropropyl)phenyl]methyl]-2,2-difluoro-7-(trifluoromethylamino)-1,3-dihydroinden-1-ol;fluoroethene (CID 171619858) is 4-[[2,4-difluoro-6-(1-fluoropropyl)phenyl]methyl]-2,2-difluoro-7-(trifluoromethylamino)-1,3-dihydroinden-1-ol;fluoroethene.
What is the SMILES notation for 4-[[2,4-difluoro-6-(1-fluoropropyl)phenyl]methyl]-2,2-difluoro-7-(trifluoromethylamino)-1,3-dihydroinden-1-ol;fluoroethene?
The canonical SMILES for 4-[[2,4-difluoro-6-(1-fluoropropyl)phenyl]methyl]-2,2-difluoro-7-(trifluoromethylamino)-1,3-dihydroinden-1-ol;fluoroethene is C=CF.CCC(F)c1cc(F)cc(F)c1Cc1ccc(NC(F)(F)F)c2c1CC(F)(F)C2O.
What is the InChIKey of 4-[[2,4-difluoro-6-(1-fluoropropyl)phenyl]methyl]-2,2-difluoro-7-(trifluoromethylamino)-1,3-dihydroinden-1-ol;fluoroethene?
The InChIKey is AVPRRJGWFCBMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F8NO.C2H3F/c1-2-14(22)12-6-10(21)7-15(23)11(12)5-9-3-4-16(29-20(26,27)28)17-13(9)8-19(24,25)18(17)30;1-2-3/h3-4,6-7,14,18,29-30H,2,5,8H2,1H3;2H,1H2.
What are the key properties of 4-[[2,4-difluoro-6-(1-fluoropropyl)phenyl]methyl]-2,2-difluoro-7-(trifluoromethylamino)-1,3-dihydroinden-1-ol;fluoroethene?
4-[[2,4-difluoro-6-(1-fluoropropyl)phenyl]methyl]-2,2-difluoro-7-(trifluoromethylamino)-1,3-dihydroinden-1-ol;fluoroethene has a molecular weight of 485.39 g/mol, XLogP of 7.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,4-difluoro-6-(1-fluoropropyl)phenyl]methyl]-2,2-difluoro-7-(trifluoromethylamino)-1,3-dihydroinden-1-ol;fluoroethene is sourced from PubChem (CID 171619858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).