9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-8-carbonitrile

C21H14F3NO2 — CID 166887958

IUPAC9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-8-carbonitrile
SMILESCOc1cc2c3c(ccc2cc1C#N)OC(c1cc(F)c(F)cc1F)CC3
InChIInChI=1S/C21H14F3NO2/c1-26-21-8-14-11(6-12(21)10-25)2-4-19-13(14)3-5-20(27-19)15-7-17(23)18(24)9-16(15)22/h2,4,6-9,20H,3,5H2,1H3
InChIKeyZRDYDUHAHSCQLR-UHFFFAOYSA-N
MW369.34 g/mol
LogP5.20
Rot. Bonds2

About 9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-8-carbonitrile

9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-8-carbonitrile (PubChem CID 166887958) has the molecular formula C21H14F3NO2 and a molecular weight of 369.34 g/mol. Its IUPAC name is 9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-8-carbonitrile.

Molecular Properties

Compound Name9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-8-carbonitrile
PubChem CID166887958
Molecular FormulaC21H14F3NO2
Molecular Weight369.34 g/mol
Exact Mass369.10
IUPAC Name9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-8-carbonitrile
SMILESCOc1cc2c3c(ccc2cc1C#N)OC(c1cc(F)c(F)cc1F)CC3
InChIInChI=1S/C21H14F3NO2/c1-26-21-8-14-11(6-12(21)10-25)2-4-19-13(14)3-5-20(27-19)15-7-17(23)18(24)9-16(15)22/h2,4,6-9,20H,3,5H2,1H3
InChIKeyZRDYDUHAHSCQLR-UHFFFAOYSA-N
XLogP5.20
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.34
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-8-carbonitrile?
The IUPAC name of 9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-8-carbonitrile (CID 166887958) is 9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-8-carbonitrile.
What is the SMILES notation for 9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-8-carbonitrile?
The canonical SMILES for 9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-8-carbonitrile is COc1cc2c3c(ccc2cc1C#N)OC(c1cc(F)c(F)cc1F)CC3.
What is the InChIKey of 9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-8-carbonitrile?
The InChIKey is ZRDYDUHAHSCQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3NO2/c1-26-21-8-14-11(6-12(21)10-25)2-4-19-13(14)3-5-20(27-19)15-7-17(23)18(24)9-16(15)22/h2,4,6-9,20H,3,5H2,1H3.
What are the key properties of 9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-8-carbonitrile?
9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-8-carbonitrile has a molecular weight of 369.34 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-8-carbonitrile is sourced from PubChem (CID 166887958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).