(4R)-2-amino-5,10-dioxo-4-[3-(trifluoromethyl)phenyl]-4H-benzo[g]chromene-3-carbonitrile

C21H11F3N2O3 — CID 1069916

IUPAC(4R)-2-amino-5,10-dioxo-4-[3-(trifluoromethyl)phenyl]-4H-benzo[g]chromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)c3ccccc3C2=O)[C@@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H11F3N2O3/c22-21(23,24)11-5-3-4-10(8-11)15-14(9-25)20(26)29-19-16(15)17(27)12-6-1-2-7-13(12)18(19)28/h1-8,15H,26H2/t15-/m1/s1
InChIKeyJQZSKAGIPPFIDZ-OAHLLOKOSA-N
MW396.32 g/mol
LogP3.85
Rot. Bonds1

About (4R)-2-amino-5,10-dioxo-4-[3-(trifluoromethyl)phenyl]-4H-benzo[g]chromene-3-carbonitrile

(4R)-2-amino-5,10-dioxo-4-[3-(trifluoromethyl)phenyl]-4H-benzo[g]chromene-3-carbonitrile (PubChem CID 1069916) has the molecular formula C21H11F3N2O3 and a molecular weight of 396.32 g/mol. Its IUPAC name is (4R)-2-amino-5,10-dioxo-4-[3-(trifluoromethyl)phenyl]-4H-benzo[g]chromene-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-5,10-dioxo-4-[3-(trifluoromethyl)phenyl]-4H-benzo[g]chromene-3-carbonitrile
PubChem CID1069916
Molecular FormulaC21H11F3N2O3
Molecular Weight396.32 g/mol
Exact Mass396.07
IUPAC Name(4R)-2-amino-5,10-dioxo-4-[3-(trifluoromethyl)phenyl]-4H-benzo[g]chromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)c3ccccc3C2=O)[C@@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H11F3N2O3/c22-21(23,24)11-5-3-4-10(8-11)15-14(9-25)20(26)29-19-16(15)17(27)12-6-1-2-7-13(12)18(19)28/h1-8,15H,26H2/t15-/m1/s1
InChIKeyJQZSKAGIPPFIDZ-OAHLLOKOSA-N
XLogP3.85
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

2-amino-5,10-dioxo-4-[3-(trifluoromethyl)phenyl]-4H-benzo[g]chromene-3-carbonitrile
CID 2844714
2-amino-5,10-dioxo-4-(3-phenoxyphenyl)-4H-benzo[g]chromene-3-carbonitrile
CID 25249030
2,6-diamino-4-[3-(trifluoromethyl)phenyl]-4H-pyran-3,5-dicarbonitrile
CID 684199
2-amino-5-oxo-4-phenyl-4H-indeno[1,2-b]pyran-3-carbonitrile
CID 5062571
(4S)-2-amino-4-(4-methylphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 28611929
(4R)-2-amino-4-(4-methylphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 92652790
(4S)-2-amino-4-(4-hydroxyphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 7353433
(4R)-2-amino-4-(4-hydroxyphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 7353432
(4R)-2-amino-4-(4-methylsulfanylphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 92652799
2-amino-4-(2-hydroxyphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 102301020
ethyl 6-amino-5-cyano-2-methyl-4-[3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 4242798
(4S)-2-amino-4-methyl-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 28611998

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-5,10-dioxo-4-[3-(trifluoromethyl)phenyl]-4H-benzo[g]chromene-3-carbonitrile?
The IUPAC name of (4R)-2-amino-5,10-dioxo-4-[3-(trifluoromethyl)phenyl]-4H-benzo[g]chromene-3-carbonitrile (CID 1069916) is (4R)-2-amino-5,10-dioxo-4-[3-(trifluoromethyl)phenyl]-4H-benzo[g]chromene-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-5,10-dioxo-4-[3-(trifluoromethyl)phenyl]-4H-benzo[g]chromene-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-5,10-dioxo-4-[3-(trifluoromethyl)phenyl]-4H-benzo[g]chromene-3-carbonitrile is N#CC1=C(N)OC2=C(C(=O)c3ccccc3C2=O)[C@@H]1c1cccc(C(F)(F)F)c1.
What is the InChIKey of (4R)-2-amino-5,10-dioxo-4-[3-(trifluoromethyl)phenyl]-4H-benzo[g]chromene-3-carbonitrile?
The InChIKey is JQZSKAGIPPFIDZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H11F3N2O3/c22-21(23,24)11-5-3-4-10(8-11)15-14(9-25)20(26)29-19-16(15)17(27)12-6-1-2-7-13(12)18(19)28/h1-8,15H,26H2/t15-/m1/s1.
What are the key properties of (4R)-2-amino-5,10-dioxo-4-[3-(trifluoromethyl)phenyl]-4H-benzo[g]chromene-3-carbonitrile?
(4R)-2-amino-5,10-dioxo-4-[3-(trifluoromethyl)phenyl]-4H-benzo[g]chromene-3-carbonitrile has a molecular weight of 396.32 g/mol, XLogP of 3.85, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-5,10-dioxo-4-[3-(trifluoromethyl)phenyl]-4H-benzo[g]chromene-3-carbonitrile is sourced from PubChem (CID 1069916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).