[3-amino-6-(3-aminophenyl)-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone

C21H14ClFN2O2 — CID 59691980

IUPAC[3-amino-6-(3-aminophenyl)-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone
SMILESNc1cccc(-c2ccc3c(N)c(C(=O)c4ccc(F)cc4Cl)oc3c2)c1
InChIInChI=1S/C21H14ClFN2O2/c22-17-10-13(23)5-7-15(17)20(26)21-19(25)16-6-4-12(9-18(16)27-21)11-2-1-3-14(24)8-11/h1-10H,24-25H2
InChIKeySBTJPTOQURXNRQ-UHFFFAOYSA-N
MW380.81 g/mol
LogP5.29
Rot. Bonds3

About [3-amino-6-(3-aminophenyl)-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone

[3-amino-6-(3-aminophenyl)-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone (PubChem CID 59691980) has the molecular formula C21H14ClFN2O2 and a molecular weight of 380.81 g/mol. Its IUPAC name is [3-amino-6-(3-aminophenyl)-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone.

Molecular Properties

Compound Name[3-amino-6-(3-aminophenyl)-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone
PubChem CID59691980
Molecular FormulaC21H14ClFN2O2
Molecular Weight380.81 g/mol
Exact Mass380.07
IUPAC Name[3-amino-6-(3-aminophenyl)-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone
SMILESNc1cccc(-c2ccc3c(N)c(C(=O)c4ccc(F)cc4Cl)oc3c2)c1
InChIInChI=1S/C21H14ClFN2O2/c22-17-10-13(23)5-7-15(17)20(26)21-19(25)16-6-4-12(9-18(16)27-21)11-2-1-3-14(24)8-11/h1-10H,24-25H2
InChIKeySBTJPTOQURXNRQ-UHFFFAOYSA-N
XLogP5.29
TPSA82.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.81
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-amino-6-(3-aminophenyl)-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone?
The IUPAC name of [3-amino-6-(3-aminophenyl)-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone (CID 59691980) is [3-amino-6-(3-aminophenyl)-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone.
What is the SMILES notation for [3-amino-6-(3-aminophenyl)-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone?
The canonical SMILES for [3-amino-6-(3-aminophenyl)-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone is Nc1cccc(-c2ccc3c(N)c(C(=O)c4ccc(F)cc4Cl)oc3c2)c1.
What is the InChIKey of [3-amino-6-(3-aminophenyl)-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone?
The InChIKey is SBTJPTOQURXNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN2O2/c22-17-10-13(23)5-7-15(17)20(26)21-19(25)16-6-4-12(9-18(16)27-21)11-2-1-3-14(24)8-11/h1-10H,24-25H2.
What are the key properties of [3-amino-6-(3-aminophenyl)-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone?
[3-amino-6-(3-aminophenyl)-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone has a molecular weight of 380.81 g/mol, XLogP of 5.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-6-(3-aminophenyl)-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone is sourced from PubChem (CID 59691980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).