7-(2-bromoethylamino)-4-(trifluoromethyl)chromen-2-one

C12H9BrF3NO2 — CID 101175054

IUPAC7-(2-bromoethylamino)-4-(trifluoromethyl)chromen-2-one
SMILESO=c1cc(C(F)(F)F)c2ccc(NCCBr)cc2o1
InChIInChI=1S/C12H9BrF3NO2/c13-3-4-17-7-1-2-8-9(12(14,15)16)6-11(18)19-10(8)5-7/h1-2,5-6,17H,3-4H2
InChIKeyBLWRIHVBGPSODH-UHFFFAOYSA-N
MW336.11 g/mol
LogP3.62
Rot. Bonds3

About 7-(2-bromoethylamino)-4-(trifluoromethyl)chromen-2-one

7-(2-bromoethylamino)-4-(trifluoromethyl)chromen-2-one (PubChem CID 101175054) has the molecular formula C12H9BrF3NO2 and a molecular weight of 336.11 g/mol. Its IUPAC name is 7-(2-bromoethylamino)-4-(trifluoromethyl)chromen-2-one.

Molecular Properties

Compound Name7-(2-bromoethylamino)-4-(trifluoromethyl)chromen-2-one
PubChem CID101175054
Molecular FormulaC12H9BrF3NO2
Molecular Weight336.11 g/mol
Exact Mass334.98
IUPAC Name7-(2-bromoethylamino)-4-(trifluoromethyl)chromen-2-one
SMILESO=c1cc(C(F)(F)F)c2ccc(NCCBr)cc2o1
InChIInChI=1S/C12H9BrF3NO2/c13-3-4-17-7-1-2-8-9(12(14,15)16)6-11(18)19-10(8)5-7/h1-2,5-6,17H,3-4H2
InChIKeyBLWRIHVBGPSODH-UHFFFAOYSA-N
XLogP3.62
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.11
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-hydrazinyl-4-(trifluoromethyl)chromen-2-one
CID 53404250
[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]azanium chloride
CID 163754660
7-(azulen-1-ylmethylamino)-4-(trifluoromethyl)chromen-2-one
CID 101018477
7-(trichloromethyl)-4-(trifluoromethyl)chromen-2-one
CID 90255871
N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]octanamide
CID 89057127
2,2-dimethyl-5-[[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]methylidene]-1,3-dioxane-4,6-dione
CID 168536916
1-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19680241
diethyl 2-[[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]methylidene]propanedioate
CID 10572990
7-ethynyl-4-(trifluoromethyl)chromen-2-one
CID 87898812
7-methoxy-4-(trifluoromethyl)chromen-2-one
CID 688586
4-(trifluoromethyl)-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 140782861
7-[[(2R)-1-[(3R)-1,3-dihydroxybutan-2-yl]oxy-1,3-dihydroxypropan-2-yl]amino]-4-(trifluoromethyl)chromen-2-one
CID 129100287

Frequently Asked Questions

What is the IUPAC name of 7-(2-bromoethylamino)-4-(trifluoromethyl)chromen-2-one?
The IUPAC name of 7-(2-bromoethylamino)-4-(trifluoromethyl)chromen-2-one (CID 101175054) is 7-(2-bromoethylamino)-4-(trifluoromethyl)chromen-2-one.
What is the SMILES notation for 7-(2-bromoethylamino)-4-(trifluoromethyl)chromen-2-one?
The canonical SMILES for 7-(2-bromoethylamino)-4-(trifluoromethyl)chromen-2-one is O=c1cc(C(F)(F)F)c2ccc(NCCBr)cc2o1.
What is the InChIKey of 7-(2-bromoethylamino)-4-(trifluoromethyl)chromen-2-one?
The InChIKey is BLWRIHVBGPSODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3NO2/c13-3-4-17-7-1-2-8-9(12(14,15)16)6-11(18)19-10(8)5-7/h1-2,5-6,17H,3-4H2.
What are the key properties of 7-(2-bromoethylamino)-4-(trifluoromethyl)chromen-2-one?
7-(2-bromoethylamino)-4-(trifluoromethyl)chromen-2-one has a molecular weight of 336.11 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-bromoethylamino)-4-(trifluoromethyl)chromen-2-one is sourced from PubChem (CID 101175054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).