7-(3-amino-1,1,1-trifluoropropan-2-yl)oxy-4-methylchromen-2-one

C13H12F3NO3 — CID 43752900

IUPAC7-(3-amino-1,1,1-trifluoropropan-2-yl)oxy-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OC(CN)C(F)(F)F)ccc12
InChIInChI=1S/C13H12F3NO3/c1-7-4-12(18)20-10-5-8(2-3-9(7)10)19-11(6-17)13(14,15)16/h2-5,11H,6,17H2,1H3
InChIKeyGTICSMSJVQIQDS-UHFFFAOYSA-N
MW287.24 g/mol
LogP2.37
Rot. Bonds3

About 7-(3-amino-1,1,1-trifluoropropan-2-yl)oxy-4-methylchromen-2-one

7-(3-amino-1,1,1-trifluoropropan-2-yl)oxy-4-methylchromen-2-one (PubChem CID 43752900) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is 7-(3-amino-1,1,1-trifluoropropan-2-yl)oxy-4-methylchromen-2-one.

Molecular Properties

Compound Name7-(3-amino-1,1,1-trifluoropropan-2-yl)oxy-4-methylchromen-2-one
PubChem CID43752900
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Name7-(3-amino-1,1,1-trifluoropropan-2-yl)oxy-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OC(CN)C(F)(F)F)ccc12
InChIInChI=1S/C13H12F3NO3/c1-7-4-12(18)20-10-5-8(2-3-9(7)10)19-11(6-17)13(14,15)16/h2-5,11H,6,17H2,1H3
InChIKeyGTICSMSJVQIQDS-UHFFFAOYSA-N
XLogP2.37
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-(3-amino-1,1,1-trifluoropropan-2-yl)oxy-4-methylchromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylpropyl 2-(4-methyl-2-oxochromen-7-yl)oxypropanoate
CID 23883278
7-(2-fluoro-1-phenylethoxy)-4-methylchromen-2-one
CID 164804491
(4-methyl-2-oxochromen-7-yl) 2-methylpropanoate
CID 728527
(4-methyl-2-oxochromen-7-yl) trifluoromethanesulfonate
CID 59776431
2-(4-methyl-2-oxochromen-7-yl)oxypropanoic acid
CID 2787139
4-methyl-7-(3-oxopentan-2-yloxy)chromen-2-one
CID 64866959
2-(4-methyl-2-oxochromen-7-yl)oxybutanoic acid
CID 5006942
(4-methyl-2-oxochromen-7-yl) 3-aminopropanoate chloride
CID 21180090
7-benzhydryloxy-4-methylchromen-2-one
CID 59603173
(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanenitrile
CID 7967887
7-but-3-yn-2-yloxy-4-methylchromen-2-one
CID 100933119
(4-methyl-2-oxochromen-7-yl) 2,2-diphenylacetate
CID 983535

Frequently Asked Questions

What is the IUPAC name of 7-(3-amino-1,1,1-trifluoropropan-2-yl)oxy-4-methylchromen-2-one?
The IUPAC name of 7-(3-amino-1,1,1-trifluoropropan-2-yl)oxy-4-methylchromen-2-one (CID 43752900) is 7-(3-amino-1,1,1-trifluoropropan-2-yl)oxy-4-methylchromen-2-one.
What is the SMILES notation for 7-(3-amino-1,1,1-trifluoropropan-2-yl)oxy-4-methylchromen-2-one?
The canonical SMILES for 7-(3-amino-1,1,1-trifluoropropan-2-yl)oxy-4-methylchromen-2-one is Cc1cc(=O)oc2cc(OC(CN)C(F)(F)F)ccc12.
What is the InChIKey of 7-(3-amino-1,1,1-trifluoropropan-2-yl)oxy-4-methylchromen-2-one?
The InChIKey is GTICSMSJVQIQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3/c1-7-4-12(18)20-10-5-8(2-3-9(7)10)19-11(6-17)13(14,15)16/h2-5,11H,6,17H2,1H3.
What are the key properties of 7-(3-amino-1,1,1-trifluoropropan-2-yl)oxy-4-methylchromen-2-one?
7-(3-amino-1,1,1-trifluoropropan-2-yl)oxy-4-methylchromen-2-one has a molecular weight of 287.24 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-amino-1,1,1-trifluoropropan-2-yl)oxy-4-methylchromen-2-one is sourced from PubChem (CID 43752900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).