2-amino-4-(3,4,5-trifluorophenyl)-4H-benzo[h]chromene-3-carbonitrile

C20H11F3N2O — CID 69292048

IUPAC2-amino-4-(3,4,5-trifluorophenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(ccc3ccccc23)C1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C20H11F3N2O/c21-15-7-11(8-16(22)18(15)23)17-13-6-5-10-3-1-2-4-12(10)19(13)26-20(25)14(17)9-24/h1-8,17H,25H2
InChIKeyMLMITPOQSHPPMM-UHFFFAOYSA-N
MW352.32 g/mol
LogP4.48
Rot. Bonds1

About 2-amino-4-(3,4,5-trifluorophenyl)-4H-benzo[h]chromene-3-carbonitrile

2-amino-4-(3,4,5-trifluorophenyl)-4H-benzo[h]chromene-3-carbonitrile (PubChem CID 69292048) has the molecular formula C20H11F3N2O and a molecular weight of 352.32 g/mol. Its IUPAC name is 2-amino-4-(3,4,5-trifluorophenyl)-4H-benzo[h]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3,4,5-trifluorophenyl)-4H-benzo[h]chromene-3-carbonitrile
PubChem CID69292048
Molecular FormulaC20H11F3N2O
Molecular Weight352.32 g/mol
Exact Mass352.08
IUPAC Name2-amino-4-(3,4,5-trifluorophenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(ccc3ccccc23)C1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C20H11F3N2O/c21-15-7-11(8-16(22)18(15)23)17-13-6-5-10-3-1-2-4-12(10)19(13)26-20(25)14(17)9-24/h1-8,17H,25H2
InChIKeyMLMITPOQSHPPMM-UHFFFAOYSA-N
XLogP4.48
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3,4,5-trifluorophenyl)-4H-benzo[h]chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(3,4,5-trifluorophenyl)-4H-benzo[h]chromene-3-carbonitrile (CID 69292048) is 2-amino-4-(3,4,5-trifluorophenyl)-4H-benzo[h]chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3,4,5-trifluorophenyl)-4H-benzo[h]chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3,4,5-trifluorophenyl)-4H-benzo[h]chromene-3-carbonitrile is N#CC1=C(N)Oc2c(ccc3ccccc23)C1c1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-amino-4-(3,4,5-trifluorophenyl)-4H-benzo[h]chromene-3-carbonitrile?
The InChIKey is MLMITPOQSHPPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F3N2O/c21-15-7-11(8-16(22)18(15)23)17-13-6-5-10-3-1-2-4-12(10)19(13)26-20(25)14(17)9-24/h1-8,17H,25H2.
What are the key properties of 2-amino-4-(3,4,5-trifluorophenyl)-4H-benzo[h]chromene-3-carbonitrile?
2-amino-4-(3,4,5-trifluorophenyl)-4H-benzo[h]chromene-3-carbonitrile has a molecular weight of 352.32 g/mol, XLogP of 4.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3,4,5-trifluorophenyl)-4H-benzo[h]chromene-3-carbonitrile is sourced from PubChem (CID 69292048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).