2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(hexylamino)chromen-4-one

C21H21F3N2O2 — CID 15347012

IUPAC2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(hexylamino)chromen-4-one
SMILESCCCCCCNc1c(F)cc(F)c2oc(-c3ccc(N)c(F)c3)cc(=O)c12
InChIInChI=1S/C21H21F3N2O2/c1-2-3-4-5-8-26-20-14(23)10-15(24)21-19(20)17(27)11-18(28-21)12-6-7-16(25)13(22)9-12/h6-7,9-11,26H,2-5,8,25H2,1H3
InChIKeyVZZHFGDREXADGT-UHFFFAOYSA-N
MW390.41 g/mol
LogP5.45
Rot. Bonds7

About 2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(hexylamino)chromen-4-one

2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(hexylamino)chromen-4-one (PubChem CID 15347012) has the molecular formula C21H21F3N2O2 and a molecular weight of 390.41 g/mol. Its IUPAC name is 2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(hexylamino)chromen-4-one.

Molecular Properties

Compound Name2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(hexylamino)chromen-4-one
PubChem CID15347012
Molecular FormulaC21H21F3N2O2
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC Name2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(hexylamino)chromen-4-one
SMILESCCCCCCNc1c(F)cc(F)c2oc(-c3ccc(N)c(F)c3)cc(=O)c12
InChIInChI=1S/C21H21F3N2O2/c1-2-3-4-5-8-26-20-14(23)10-15(24)21-19(20)17(27)11-18(28-21)12-6-7-16(25)13(22)9-12/h6-7,9-11,26H,2-5,8,25H2,1H3
InChIKeyVZZHFGDREXADGT-UHFFFAOYSA-N
XLogP5.45
TPSA68.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.41
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(hexylamino)chromen-4-one?
The IUPAC name of 2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(hexylamino)chromen-4-one (CID 15347012) is 2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(hexylamino)chromen-4-one.
What is the SMILES notation for 2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(hexylamino)chromen-4-one?
The canonical SMILES for 2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(hexylamino)chromen-4-one is CCCCCCNc1c(F)cc(F)c2oc(-c3ccc(N)c(F)c3)cc(=O)c12.
What is the InChIKey of 2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(hexylamino)chromen-4-one?
The InChIKey is VZZHFGDREXADGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O2/c1-2-3-4-5-8-26-20-14(23)10-15(24)21-19(20)17(27)11-18(28-21)12-6-7-16(25)13(22)9-12/h6-7,9-11,26H,2-5,8,25H2,1H3.
What are the key properties of 2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(hexylamino)chromen-4-one?
2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(hexylamino)chromen-4-one has a molecular weight of 390.41 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(hexylamino)chromen-4-one is sourced from PubChem (CID 15347012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).