3-[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl]oxy-5-fluorobenzonitrile

C18H10F7NO2 — CID 146526399

IUPAC3-[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl]oxy-5-fluorobenzonitrile
SMILESCC1(O)c2c(ccc(Oc3cc(F)cc(C#N)c3)c2C(F)F)C(F)(F)C1(F)F
InChIInChI=1S/C18H10F7NO2/c1-16(27)14-11(17(22,23)18(16,24)25)2-3-12(13(14)15(20)21)28-10-5-8(7-26)4-9(19)6-10/h2-6,15,27H,1H3
InChIKeyMFQAVIDRUJBLAG-UHFFFAOYSA-N
MW405.27 g/mol
LogP5.38
Rot. Bonds3

About 3-[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl]oxy-5-fluorobenzonitrile

3-[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl]oxy-5-fluorobenzonitrile (PubChem CID 146526399) has the molecular formula C18H10F7NO2 and a molecular weight of 405.27 g/mol. Its IUPAC name is 3-[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl]oxy-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl]oxy-5-fluorobenzonitrile
PubChem CID146526399
Molecular FormulaC18H10F7NO2
Molecular Weight405.27 g/mol
Exact Mass405.06
IUPAC Name3-[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl]oxy-5-fluorobenzonitrile
SMILESCC1(O)c2c(ccc(Oc3cc(F)cc(C#N)c3)c2C(F)F)C(F)(F)C1(F)F
InChIInChI=1S/C18H10F7NO2/c1-16(27)14-11(17(22,23)18(16,24)25)2-3-12(13(14)15(20)21)28-10-5-8(7-26)4-9(19)6-10/h2-6,15,27H,1H3
InChIKeyMFQAVIDRUJBLAG-UHFFFAOYSA-N
XLogP5.38
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.27
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl]oxy-5-fluorobenzonitrile?
The IUPAC name of 3-[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl]oxy-5-fluorobenzonitrile (CID 146526399) is 3-[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl]oxy-5-fluorobenzonitrile.
What is the SMILES notation for 3-[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl]oxy-5-fluorobenzonitrile?
The canonical SMILES for 3-[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl]oxy-5-fluorobenzonitrile is CC1(O)c2c(ccc(Oc3cc(F)cc(C#N)c3)c2C(F)F)C(F)(F)C1(F)F.
What is the InChIKey of 3-[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl]oxy-5-fluorobenzonitrile?
The InChIKey is MFQAVIDRUJBLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F7NO2/c1-16(27)14-11(17(22,23)18(16,24)25)2-3-12(13(14)15(20)21)28-10-5-8(7-26)4-9(19)6-10/h2-6,15,27H,1H3.
What are the key properties of 3-[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl]oxy-5-fluorobenzonitrile?
3-[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl]oxy-5-fluorobenzonitrile has a molecular weight of 405.27 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3-methylinden-5-yl]oxy-5-fluorobenzonitrile is sourced from PubChem (CID 146526399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).