2-amino-9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-7-carbonitrile

C21H15F3N2O2 — CID 175391763

IUPAC2-amino-9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-7-carbonitrile
SMILESCOc1cc(C#N)c2ccc3c(c2c1)CC(N)C(c1cc(F)c(F)cc1F)O3
InChIInChI=1S/C21H15F3N2O2/c1-27-11-4-10(9-25)12-2-3-20-14(13(12)5-11)7-19(26)21(28-20)15-6-17(23)18(24)8-16(15)22/h2-6,8,19,21H,7,26H2,1H3
InChIKeyYNBBDBMVYLTYFK-UHFFFAOYSA-N
MW384.36 g/mol
LogP4.14
Rot. Bonds2

About 2-amino-9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-7-carbonitrile

2-amino-9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-7-carbonitrile (PubChem CID 175391763) has the molecular formula C21H15F3N2O2 and a molecular weight of 384.36 g/mol. Its IUPAC name is 2-amino-9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-7-carbonitrile.

Molecular Properties

Compound Name2-amino-9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-7-carbonitrile
PubChem CID175391763
Molecular FormulaC21H15F3N2O2
Molecular Weight384.36 g/mol
Exact Mass384.11
IUPAC Name2-amino-9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-7-carbonitrile
SMILESCOc1cc(C#N)c2ccc3c(c2c1)CC(N)C(c1cc(F)c(F)cc1F)O3
InChIInChI=1S/C21H15F3N2O2/c1-27-11-4-10(9-25)12-2-3-20-14(13(12)5-11)7-19(26)21(28-20)15-6-17(23)18(24)8-16(15)22/h2-6,8,19,21H,7,26H2,1H3
InChIKeyYNBBDBMVYLTYFK-UHFFFAOYSA-N
XLogP4.14
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-7-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-7-carbonitrile?
The IUPAC name of 2-amino-9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-7-carbonitrile (CID 175391763) is 2-amino-9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-7-carbonitrile.
What is the SMILES notation for 2-amino-9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-7-carbonitrile?
The canonical SMILES for 2-amino-9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-7-carbonitrile is COc1cc(C#N)c2ccc3c(c2c1)CC(N)C(c1cc(F)c(F)cc1F)O3.
What is the InChIKey of 2-amino-9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-7-carbonitrile?
The InChIKey is YNBBDBMVYLTYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O2/c1-27-11-4-10(9-25)12-2-3-20-14(13(12)5-11)7-19(26)21(28-20)15-6-17(23)18(24)8-16(15)22/h2-6,8,19,21H,7,26H2,1H3.
What are the key properties of 2-amino-9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-7-carbonitrile?
2-amino-9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-7-carbonitrile has a molecular weight of 384.36 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-7-carbonitrile is sourced from PubChem (CID 175391763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).