9-amino-2-bromo-7-[4-(trifluoromethyl)phenyl]-6H-benzo[c]chromene-8,10-dicarbonitrile

C22H11BrF3N3O — CID 177491779

IUPAC9-amino-2-bromo-7-[4-(trifluoromethyl)phenyl]-6H-benzo[c]chromene-8,10-dicarbonitrile
SMILESN#Cc1c(N)c(C#N)c2c(c1-c1ccc(C(F)(F)F)cc1)COc1ccc(Br)cc1-2
InChIInChI=1S/C22H11BrF3N3O/c23-13-5-6-18-14(7-13)20-16(9-28)21(29)15(8-27)19(17(20)10-30-18)11-1-3-12(4-2-11)22(24,25)26/h1-7H,10,29H2
InChIKeyMFXRISZPKMWIDA-UHFFFAOYSA-N
MW470.25 g/mol
LogP6.02
Rot. Bonds1

About 9-amino-2-bromo-7-[4-(trifluoromethyl)phenyl]-6H-benzo[c]chromene-8,10-dicarbonitrile

9-amino-2-bromo-7-[4-(trifluoromethyl)phenyl]-6H-benzo[c]chromene-8,10-dicarbonitrile (PubChem CID 177491779) has the molecular formula C22H11BrF3N3O and a molecular weight of 470.25 g/mol. Its IUPAC name is 9-amino-2-bromo-7-[4-(trifluoromethyl)phenyl]-6H-benzo[c]chromene-8,10-dicarbonitrile.

Molecular Properties

Compound Name9-amino-2-bromo-7-[4-(trifluoromethyl)phenyl]-6H-benzo[c]chromene-8,10-dicarbonitrile
PubChem CID177491779
Molecular FormulaC22H11BrF3N3O
Molecular Weight470.25 g/mol
Exact Mass469.00
IUPAC Name9-amino-2-bromo-7-[4-(trifluoromethyl)phenyl]-6H-benzo[c]chromene-8,10-dicarbonitrile
SMILESN#Cc1c(N)c(C#N)c2c(c1-c1ccc(C(F)(F)F)cc1)COc1ccc(Br)cc1-2
InChIInChI=1S/C22H11BrF3N3O/c23-13-5-6-18-14(7-13)20-16(9-28)21(29)15(8-27)19(17(20)10-30-18)11-1-3-12(4-2-11)22(24,25)26/h1-7H,10,29H2
InChIKeyMFXRISZPKMWIDA-UHFFFAOYSA-N
XLogP6.02
TPSA82.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.25
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)benzene-1,3-dicarbonitrile
CID 5344235
3-amino-1-(4-fluorophenyl)-9,10-dihydrophenanthrene-2,4-dicarbonitrile
CID 102084665
2-amino-6-(4-hydroxyphenyl)-4-[4-(trifluoromethyl)phenyl]pyridine-3,5-dicarbonitrile
CID 136642954
3-amino-8-bromo-1-(3-methylphenyl)-9H-fluorene-2,4-dicarbonitrile
CID 56931940
5-bromo-2-(trifluoromethyl)benzonitrile
CID 50998133
2,8-dimethoxy-4-[4-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinoline-3-carbonitrile
CID 2737973
4-bromo-2-[4-(trifluoromethyl)phenoxy]benzonitrile
CID 114902415
2-(2-amino-5-bromoanilino)-5-(trifluoromethyl)benzonitrile
CID 115910960
5-amino-7-(3,4-dimethoxyphenyl)-3-methyl-1,3-dihydro-2-benzofuran-4,6-dicarbonitrile
CID 139237369
8-bromo-4H-chromeno[4,3-d][1,3]thiazol-2-amine
CID 23733727
2-amino-4-(4-methoxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile
CID 783110
2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)pyridine-3-carbonitrile
CID 1102077

Frequently Asked Questions

What is the IUPAC name of 9-amino-2-bromo-7-[4-(trifluoromethyl)phenyl]-6H-benzo[c]chromene-8,10-dicarbonitrile?
The IUPAC name of 9-amino-2-bromo-7-[4-(trifluoromethyl)phenyl]-6H-benzo[c]chromene-8,10-dicarbonitrile (CID 177491779) is 9-amino-2-bromo-7-[4-(trifluoromethyl)phenyl]-6H-benzo[c]chromene-8,10-dicarbonitrile.
What is the SMILES notation for 9-amino-2-bromo-7-[4-(trifluoromethyl)phenyl]-6H-benzo[c]chromene-8,10-dicarbonitrile?
The canonical SMILES for 9-amino-2-bromo-7-[4-(trifluoromethyl)phenyl]-6H-benzo[c]chromene-8,10-dicarbonitrile is N#Cc1c(N)c(C#N)c2c(c1-c1ccc(C(F)(F)F)cc1)COc1ccc(Br)cc1-2.
What is the InChIKey of 9-amino-2-bromo-7-[4-(trifluoromethyl)phenyl]-6H-benzo[c]chromene-8,10-dicarbonitrile?
The InChIKey is MFXRISZPKMWIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11BrF3N3O/c23-13-5-6-18-14(7-13)20-16(9-28)21(29)15(8-27)19(17(20)10-30-18)11-1-3-12(4-2-11)22(24,25)26/h1-7H,10,29H2.
What are the key properties of 9-amino-2-bromo-7-[4-(trifluoromethyl)phenyl]-6H-benzo[c]chromene-8,10-dicarbonitrile?
9-amino-2-bromo-7-[4-(trifluoromethyl)phenyl]-6H-benzo[c]chromene-8,10-dicarbonitrile has a molecular weight of 470.25 g/mol, XLogP of 6.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-2-bromo-7-[4-(trifluoromethyl)phenyl]-6H-benzo[c]chromene-8,10-dicarbonitrile is sourced from PubChem (CID 177491779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).