3-[(3R)-4-bromo-1,1,2,2-tetrafluoro-3-hydroxy-3-prop-2-enylinden-5-yl]oxy-5-fluorobenzonitrile

C19H11BrF5NO2 — CID 155590248

IUPAC3-[(3R)-4-bromo-1,1,2,2-tetrafluoro-3-hydroxy-3-prop-2-enylinden-5-yl]oxy-5-fluorobenzonitrile
SMILESC=CC[C@@]1(O)c2c(ccc(Oc3cc(F)cc(C#N)c3)c2Br)C(F)(F)C1(F)F
InChIInChI=1S/C19H11BrF5NO2/c1-2-5-17(27)15-13(18(22,23)19(17,24)25)3-4-14(16(15)20)28-12-7-10(9-26)6-11(21)8-12/h2-4,6-8,27H,1,5H2/t17-/m1/s1
InChIKeyGMXUJVWWMUIQEB-QGZVFWFLSA-N
MW460.20 g/mol
LogP5.76
Rot. Bonds4

About 3-[(3R)-4-bromo-1,1,2,2-tetrafluoro-3-hydroxy-3-prop-2-enylinden-5-yl]oxy-5-fluorobenzonitrile

3-[(3R)-4-bromo-1,1,2,2-tetrafluoro-3-hydroxy-3-prop-2-enylinden-5-yl]oxy-5-fluorobenzonitrile (PubChem CID 155590248) has the molecular formula C19H11BrF5NO2 and a molecular weight of 460.20 g/mol. Its IUPAC name is 3-[(3R)-4-bromo-1,1,2,2-tetrafluoro-3-hydroxy-3-prop-2-enylinden-5-yl]oxy-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(3R)-4-bromo-1,1,2,2-tetrafluoro-3-hydroxy-3-prop-2-enylinden-5-yl]oxy-5-fluorobenzonitrile
PubChem CID155590248
Molecular FormulaC19H11BrF5NO2
Molecular Weight460.20 g/mol
Exact Mass458.99
IUPAC Name3-[(3R)-4-bromo-1,1,2,2-tetrafluoro-3-hydroxy-3-prop-2-enylinden-5-yl]oxy-5-fluorobenzonitrile
SMILESC=CC[C@@]1(O)c2c(ccc(Oc3cc(F)cc(C#N)c3)c2Br)C(F)(F)C1(F)F
InChIInChI=1S/C19H11BrF5NO2/c1-2-5-17(27)15-13(18(22,23)19(17,24)25)3-4-14(16(15)20)28-12-7-10(9-26)6-11(21)8-12/h2-4,6-8,27H,1,5H2/t17-/m1/s1
InChIKeyGMXUJVWWMUIQEB-QGZVFWFLSA-N
XLogP5.76
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.20
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(7-bromo-2,2,3,3-tetrafluoro-1H-inden-4-yl)oxy]-5-fluorobenzonitrile
CID 117942817
3-(4-Ethyl-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl)oxy-5-fluorobenzonitrile
CID 146486889
3-(4-Bromo-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl)oxy-5-fluorobenzonitrile
CID 146486937
3-(4-Ethenyl-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl)oxy-5-fluorobenzonitrile
CID 146523497
5-(3-Cyano-5-fluorophenoxy)-1,1,2,2-tetrafluoro-3-hydroxy-3-methylindene-4-carbonitrile
CID 146523980
3-((4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3-methyl-2,3-dihydro-1H-inden-5-yl)oxy)-5-fluorobenzonitrile
CID 146526399
3-[(7-Bromo-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile
CID 134254589
3-[(7-bromo-1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]-5-fluorobenzonitrile
CID 134254667
(9R)-4-bromo-2-(3-hydroxy-3-methylbutoxy)-9-(trifluoromethyl)fluoren-9-ol
CID 138674126
3-[(7-Bromo-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile;ethane
CID 142287107
4-Bromo-2-(2-hydroxyethoxy)-9-(trifluoromethyl)fluoren-9-ol
CID 143972374
3-(4-Bromo-1,1,2,2-tetrafluoro-3-hydroxy-3-prop-2-enylinden-5-yl)oxy-5-fluorobenzonitrile
CID 155590211

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-4-bromo-1,1,2,2-tetrafluoro-3-hydroxy-3-prop-2-enylinden-5-yl]oxy-5-fluorobenzonitrile?
The IUPAC name of 3-[(3R)-4-bromo-1,1,2,2-tetrafluoro-3-hydroxy-3-prop-2-enylinden-5-yl]oxy-5-fluorobenzonitrile (CID 155590248) is 3-[(3R)-4-bromo-1,1,2,2-tetrafluoro-3-hydroxy-3-prop-2-enylinden-5-yl]oxy-5-fluorobenzonitrile.
What is the SMILES notation for 3-[(3R)-4-bromo-1,1,2,2-tetrafluoro-3-hydroxy-3-prop-2-enylinden-5-yl]oxy-5-fluorobenzonitrile?
The canonical SMILES for 3-[(3R)-4-bromo-1,1,2,2-tetrafluoro-3-hydroxy-3-prop-2-enylinden-5-yl]oxy-5-fluorobenzonitrile is C=CC[C@@]1(O)c2c(ccc(Oc3cc(F)cc(C#N)c3)c2Br)C(F)(F)C1(F)F.
What is the InChIKey of 3-[(3R)-4-bromo-1,1,2,2-tetrafluoro-3-hydroxy-3-prop-2-enylinden-5-yl]oxy-5-fluorobenzonitrile?
The InChIKey is GMXUJVWWMUIQEB-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H11BrF5NO2/c1-2-5-17(27)15-13(18(22,23)19(17,24)25)3-4-14(16(15)20)28-12-7-10(9-26)6-11(21)8-12/h2-4,6-8,27H,1,5H2/t17-/m1/s1.
What are the key properties of 3-[(3R)-4-bromo-1,1,2,2-tetrafluoro-3-hydroxy-3-prop-2-enylinden-5-yl]oxy-5-fluorobenzonitrile?
3-[(3R)-4-bromo-1,1,2,2-tetrafluoro-3-hydroxy-3-prop-2-enylinden-5-yl]oxy-5-fluorobenzonitrile has a molecular weight of 460.20 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-4-bromo-1,1,2,2-tetrafluoro-3-hydroxy-3-prop-2-enylinden-5-yl]oxy-5-fluorobenzonitrile is sourced from PubChem (CID 155590248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).