7-(azulen-1-ylmethylamino)-4-(trifluoromethyl)chromen-2-one

C21H14F3NO2 — CID 101018477

IUPAC7-(azulen-1-ylmethylamino)-4-(trifluoromethyl)chromen-2-one
SMILESO=c1cc(C(F)(F)F)c2ccc(NCc3ccc4cccccc3-4)cc2o1
InChIInChI=1S/C21H14F3NO2/c22-21(23,24)18-11-20(26)27-19-10-15(8-9-17(18)19)25-12-14-7-6-13-4-2-1-3-5-16(13)14/h1-11,25H,12H2
InChIKeyUKCPRDZLUNBZQV-UHFFFAOYSA-N
MW369.34 g/mol
LogP5.53
Rot. Bonds3

About 7-(azulen-1-ylmethylamino)-4-(trifluoromethyl)chromen-2-one

7-(azulen-1-ylmethylamino)-4-(trifluoromethyl)chromen-2-one (PubChem CID 101018477) has the molecular formula C21H14F3NO2 and a molecular weight of 369.34 g/mol. Its IUPAC name is 7-(azulen-1-ylmethylamino)-4-(trifluoromethyl)chromen-2-one.

Molecular Properties

Compound Name7-(azulen-1-ylmethylamino)-4-(trifluoromethyl)chromen-2-one
PubChem CID101018477
Molecular FormulaC21H14F3NO2
Molecular Weight369.34 g/mol
Exact Mass369.10
IUPAC Name7-(azulen-1-ylmethylamino)-4-(trifluoromethyl)chromen-2-one
SMILESO=c1cc(C(F)(F)F)c2ccc(NCc3ccc4cccccc3-4)cc2o1
InChIInChI=1S/C21H14F3NO2/c22-21(23,24)18-11-20(26)27-19-10-15(8-9-17(18)19)25-12-14-7-6-13-4-2-1-3-5-16(13)14/h1-11,25H,12H2
InChIKeyUKCPRDZLUNBZQV-UHFFFAOYSA-N
XLogP5.53
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.34
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-(2-bromoethylamino)-4-(trifluoromethyl)chromen-2-one
CID 101175054
7-hydrazinyl-4-(trifluoromethyl)chromen-2-one
CID 53404250
[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]azanium chloride
CID 163754660
2,2-dimethyl-5-[[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]methylidene]-1,3-dioxane-4,6-dione
CID 168536916
(2S)-2-[(2-aminoacetyl)amino]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-phenylpropanamide
CID 24753988
1-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19680241
7-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]-4-(trifluoromethyl)chromen-2-one
CID 18083177
7-(trichloromethyl)-4-(trifluoromethyl)chromen-2-one
CID 90255871
4-(trifluoromethyl)-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 140782861
4-methyl-7-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]chromen-2-one
CID 42949726
N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]octanamide
CID 89057127
N-benzyl-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetamide
CID 18165439

Frequently Asked Questions

What is the IUPAC name of 7-(azulen-1-ylmethylamino)-4-(trifluoromethyl)chromen-2-one?
The IUPAC name of 7-(azulen-1-ylmethylamino)-4-(trifluoromethyl)chromen-2-one (CID 101018477) is 7-(azulen-1-ylmethylamino)-4-(trifluoromethyl)chromen-2-one.
What is the SMILES notation for 7-(azulen-1-ylmethylamino)-4-(trifluoromethyl)chromen-2-one?
The canonical SMILES for 7-(azulen-1-ylmethylamino)-4-(trifluoromethyl)chromen-2-one is O=c1cc(C(F)(F)F)c2ccc(NCc3ccc4cccccc3-4)cc2o1.
What is the InChIKey of 7-(azulen-1-ylmethylamino)-4-(trifluoromethyl)chromen-2-one?
The InChIKey is UKCPRDZLUNBZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3NO2/c22-21(23,24)18-11-20(26)27-19-10-15(8-9-17(18)19)25-12-14-7-6-13-4-2-1-3-5-16(13)14/h1-11,25H,12H2.
What are the key properties of 7-(azulen-1-ylmethylamino)-4-(trifluoromethyl)chromen-2-one?
7-(azulen-1-ylmethylamino)-4-(trifluoromethyl)chromen-2-one has a molecular weight of 369.34 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(azulen-1-ylmethylamino)-4-(trifluoromethyl)chromen-2-one is sourced from PubChem (CID 101018477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).