3-[(3-amino-2-fluorophenyl)methyl]-6-fluoro-4-methylchromen-2-one

C17H13F2NO2 — CID 123939894

IUPAC3-[(3-amino-2-fluorophenyl)methyl]-6-fluoro-4-methylchromen-2-one
SMILESCc1c(Cc2cccc(N)c2F)c(=O)oc2ccc(F)cc12
InChIInChI=1S/C17H13F2NO2/c1-9-12-8-11(18)5-6-15(12)22-17(21)13(9)7-10-3-2-4-14(20)16(10)19/h2-6,8H,7,20H2,1H3
InChIKeyNENZQYMCRGDTGF-UHFFFAOYSA-N
MW301.29 g/mol
LogP3.55
Rot. Bonds2

About 3-[(3-amino-2-fluorophenyl)methyl]-6-fluoro-4-methylchromen-2-one

3-[(3-amino-2-fluorophenyl)methyl]-6-fluoro-4-methylchromen-2-one (PubChem CID 123939894) has the molecular formula C17H13F2NO2 and a molecular weight of 301.29 g/mol. Its IUPAC name is 3-[(3-amino-2-fluorophenyl)methyl]-6-fluoro-4-methylchromen-2-one.

Molecular Properties

Compound Name3-[(3-amino-2-fluorophenyl)methyl]-6-fluoro-4-methylchromen-2-one
PubChem CID123939894
Molecular FormulaC17H13F2NO2
Molecular Weight301.29 g/mol
Exact Mass301.09
IUPAC Name3-[(3-amino-2-fluorophenyl)methyl]-6-fluoro-4-methylchromen-2-one
SMILESCc1c(Cc2cccc(N)c2F)c(=O)oc2ccc(F)cc12
InChIInChI=1S/C17H13F2NO2/c1-9-12-8-11(18)5-6-15(12)22-17(21)13(9)7-10-3-2-4-14(20)16(10)19/h2-6,8H,7,20H2,1H3
InChIKeyNENZQYMCRGDTGF-UHFFFAOYSA-N
XLogP3.55
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(3-amino-2-fluorophenyl)methyl]-6-fluoro-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

6-fluoro-3-[[2-fluoro-3-(sulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromene
CID 123303875
3-[(3-aminophenyl)methyl]-6-fluoro-4-methylchromen-2-one
CID 123603807
[3-[(3-amino-2-fluorophenyl)methyl]-6-fluoro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 59139159
3-[(3-amino-2-fluorophenyl)methyl]-7-hydroxy-4-methylchromen-2-one;3-[(2-fluoro-3-nitrophenyl)methyl]-7-hydroxy-4-methylchromen-2-one
CID 158586516
O-[3-[(3-amino-2-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] N-ethenylcarbamothioate
CID 143523012
6-chloro-3-[(2-fluoro-3-nitrophenyl)methyl]-4-methylchromen-2-one
CID 174695864
3-[(3-amino-2-fluorophenyl)methyl]-5-fluoro-4-methyl-7-pyrimidin-2-yloxychromen-2-one
CID 176746991
3-[(3-aminophenyl)methyl]-6-fluoro-4-(fluoromethyl)chromen-2-one
CID 123738434
3-[(3-amino-2-fluorophenyl)methyl]-7-(dimethylamino)-4-[[methyl(prop-2-ynyl)amino]methyl]chromen-2-one
CID 171565865
6-chloro-3-[(2,6-dichlorophenyl)methyl]-4-methylchromen-2-one
CID 91543983
3-[(3-aminophenyl)methyl]-4-methyl-2-oxochromene-6-carbonitrile
CID 123846534
3-ethenyl-6-fluoro-4-methylchromen-2-one
CID 24787267

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-2-fluorophenyl)methyl]-6-fluoro-4-methylchromen-2-one?
The IUPAC name of 3-[(3-amino-2-fluorophenyl)methyl]-6-fluoro-4-methylchromen-2-one (CID 123939894) is 3-[(3-amino-2-fluorophenyl)methyl]-6-fluoro-4-methylchromen-2-one.
What is the SMILES notation for 3-[(3-amino-2-fluorophenyl)methyl]-6-fluoro-4-methylchromen-2-one?
The canonical SMILES for 3-[(3-amino-2-fluorophenyl)methyl]-6-fluoro-4-methylchromen-2-one is Cc1c(Cc2cccc(N)c2F)c(=O)oc2ccc(F)cc12.
What is the InChIKey of 3-[(3-amino-2-fluorophenyl)methyl]-6-fluoro-4-methylchromen-2-one?
The InChIKey is NENZQYMCRGDTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO2/c1-9-12-8-11(18)5-6-15(12)22-17(21)13(9)7-10-3-2-4-14(20)16(10)19/h2-6,8H,7,20H2,1H3.
What are the key properties of 3-[(3-amino-2-fluorophenyl)methyl]-6-fluoro-4-methylchromen-2-one?
3-[(3-amino-2-fluorophenyl)methyl]-6-fluoro-4-methylchromen-2-one has a molecular weight of 301.29 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-2-fluorophenyl)methyl]-6-fluoro-4-methylchromen-2-one is sourced from PubChem (CID 123939894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).