1-[[3-(trifluoromethyl)anilino]methyl]benzo[cd]indol-2-one

C19H13F3N2O — CID 35794746

IUPAC1-[[3-(trifluoromethyl)anilino]methyl]benzo[cd]indol-2-one
SMILESO=C1c2cccc3cccc(c23)N1CNc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H13F3N2O/c20-19(21,22)13-6-3-7-14(10-13)23-11-24-16-9-2-5-12-4-1-8-15(17(12)16)18(24)25/h1-10,23H,11H2
InChIKeyBQHRYRKFAAPUMY-UHFFFAOYSA-N
MW342.32 g/mol
LogP4.89
Rot. Bonds3

About 1-[[3-(trifluoromethyl)anilino]methyl]benzo[cd]indol-2-one

1-[[3-(trifluoromethyl)anilino]methyl]benzo[cd]indol-2-one (PubChem CID 35794746) has the molecular formula C19H13F3N2O and a molecular weight of 342.32 g/mol. Its IUPAC name is 1-[[3-(trifluoromethyl)anilino]methyl]benzo[cd]indol-2-one.

Molecular Properties

Compound Name1-[[3-(trifluoromethyl)anilino]methyl]benzo[cd]indol-2-one
PubChem CID35794746
Molecular FormulaC19H13F3N2O
Molecular Weight342.32 g/mol
Exact Mass342.10
IUPAC Name1-[[3-(trifluoromethyl)anilino]methyl]benzo[cd]indol-2-one
SMILESO=C1c2cccc3cccc(c23)N1CNc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H13F3N2O/c20-19(21,22)13-6-3-7-14(10-13)23-11-24-16-9-2-5-12-4-1-8-15(17(12)16)18(24)25/h1-10,23H,11H2
InChIKeyBQHRYRKFAAPUMY-UHFFFAOYSA-N
XLogP4.89
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 113202064
1-[(4-aminoanilino)methyl]benzo[cd]indol-2-one
CID 4737363
4-[(2-oxobenzo[cd]indol-1-yl)methylamino]benzoic acid
CID 4739341
1,1-dioxo-2-[[3-(trifluoromethyl)anilino]methyl]-1,2-benzothiazol-3-one
CID 34360087
2-[(2-oxobenzo[cd]indol-1-yl)methylamino]benzoic acid
CID 4737279
4-[[3-(trifluoromethyl)anilino]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 66524073
5-[(4-methoxyphenyl)methylidene]-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidine-2,4-dione
CID 3097394
5-[[4-(dimethylamino)phenyl]methylidene]-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidine-2,4-dione
CID 5111310
1-[6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]benzo[cd]indol-2-one
CID 155552799
1-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzo[cd]indol-2-one
CID 9170740
3-(2-oxobenzo[cd]indol-1-yl)propanal
CID 63039828
5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidin-4-one
CID 171132175

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(trifluoromethyl)anilino]methyl]benzo[cd]indol-2-one?
The IUPAC name of 1-[[3-(trifluoromethyl)anilino]methyl]benzo[cd]indol-2-one (CID 35794746) is 1-[[3-(trifluoromethyl)anilino]methyl]benzo[cd]indol-2-one.
What is the SMILES notation for 1-[[3-(trifluoromethyl)anilino]methyl]benzo[cd]indol-2-one?
The canonical SMILES for 1-[[3-(trifluoromethyl)anilino]methyl]benzo[cd]indol-2-one is O=C1c2cccc3cccc(c23)N1CNc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[[3-(trifluoromethyl)anilino]methyl]benzo[cd]indol-2-one?
The InChIKey is BQHRYRKFAAPUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N2O/c20-19(21,22)13-6-3-7-14(10-13)23-11-24-16-9-2-5-12-4-1-8-15(17(12)16)18(24)25/h1-10,23H,11H2.
What are the key properties of 1-[[3-(trifluoromethyl)anilino]methyl]benzo[cd]indol-2-one?
1-[[3-(trifluoromethyl)anilino]methyl]benzo[cd]indol-2-one has a molecular weight of 342.32 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(trifluoromethyl)anilino]methyl]benzo[cd]indol-2-one is sourced from PubChem (CID 35794746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).