5-amino-2-[4-(3-chloropropylamino)-3-fluorophenyl]-6,8-difluorochromen-4-one

C18H14ClF3N2O2 — CID 19434846

IUPAC5-amino-2-[4-(3-chloropropylamino)-3-fluorophenyl]-6,8-difluorochromen-4-one
SMILESNc1c(F)cc(F)c2oc(-c3ccc(NCCCCl)c(F)c3)cc(=O)c12
InChIInChI=1S/C18H14ClF3N2O2/c19-4-1-5-24-13-3-2-9(6-10(13)20)15-8-14(25)16-17(23)11(21)7-12(22)18(16)26-15/h2-3,6-8,24H,1,4-5,23H2
InChIKeyXOCLMZMBVYEGJY-UHFFFAOYSA-N
MW382.77 g/mol
LogP4.50
Rot. Bonds5

About 5-amino-2-[4-(3-chloropropylamino)-3-fluorophenyl]-6,8-difluorochromen-4-one

5-amino-2-[4-(3-chloropropylamino)-3-fluorophenyl]-6,8-difluorochromen-4-one (PubChem CID 19434846) has the molecular formula C18H14ClF3N2O2 and a molecular weight of 382.77 g/mol. Its IUPAC name is 5-amino-2-[4-(3-chloropropylamino)-3-fluorophenyl]-6,8-difluorochromen-4-one.

Molecular Properties

Compound Name5-amino-2-[4-(3-chloropropylamino)-3-fluorophenyl]-6,8-difluorochromen-4-one
PubChem CID19434846
Molecular FormulaC18H14ClF3N2O2
Molecular Weight382.77 g/mol
Exact Mass382.07
IUPAC Name5-amino-2-[4-(3-chloropropylamino)-3-fluorophenyl]-6,8-difluorochromen-4-one
SMILESNc1c(F)cc(F)c2oc(-c3ccc(NCCCCl)c(F)c3)cc(=O)c12
InChIInChI=1S/C18H14ClF3N2O2/c19-4-1-5-24-13-3-2-9(6-10(13)20)15-8-14(25)16-17(23)11(21)7-12(22)18(16)26-15/h2-3,6-8,24H,1,4-5,23H2
InChIKeyXOCLMZMBVYEGJY-UHFFFAOYSA-N
XLogP4.50
TPSA68.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.77
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[4-(3-chloropropylamino)-3-fluorophenyl]-6,8-difluorochromen-4-one?
The IUPAC name of 5-amino-2-[4-(3-chloropropylamino)-3-fluorophenyl]-6,8-difluorochromen-4-one (CID 19434846) is 5-amino-2-[4-(3-chloropropylamino)-3-fluorophenyl]-6,8-difluorochromen-4-one.
What is the SMILES notation for 5-amino-2-[4-(3-chloropropylamino)-3-fluorophenyl]-6,8-difluorochromen-4-one?
The canonical SMILES for 5-amino-2-[4-(3-chloropropylamino)-3-fluorophenyl]-6,8-difluorochromen-4-one is Nc1c(F)cc(F)c2oc(-c3ccc(NCCCCl)c(F)c3)cc(=O)c12.
What is the InChIKey of 5-amino-2-[4-(3-chloropropylamino)-3-fluorophenyl]-6,8-difluorochromen-4-one?
The InChIKey is XOCLMZMBVYEGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N2O2/c19-4-1-5-24-13-3-2-9(6-10(13)20)15-8-14(25)16-17(23)11(21)7-12(22)18(16)26-15/h2-3,6-8,24H,1,4-5,23H2.
What are the key properties of 5-amino-2-[4-(3-chloropropylamino)-3-fluorophenyl]-6,8-difluorochromen-4-one?
5-amino-2-[4-(3-chloropropylamino)-3-fluorophenyl]-6,8-difluorochromen-4-one has a molecular weight of 382.77 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[4-(3-chloropropylamino)-3-fluorophenyl]-6,8-difluorochromen-4-one is sourced from PubChem (CID 19434846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).