2-amino-N-[(2,5-dichlorophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methyl]-3,4-difluorobenzamide

C22H16Cl2F2N2O2 — CID 166341226

IUPAC2-amino-N-[(2,5-dichlorophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methyl]-3,4-difluorobenzamide
SMILESNc1c(C(=O)NC(c2ccc3c(c2)CCO3)c2cc(Cl)ccc2Cl)ccc(F)c1F
InChIInChI=1S/C22H16Cl2F2N2O2/c23-13-2-4-16(24)15(10-13)21(12-1-6-18-11(9-12)7-8-30-18)28-22(29)14-3-5-17(25)19(26)20(14)27/h1-6,9-10,21H,7-8,27H2,(H,28,29)
InChIKeyVRWVDDDCZPBYCA-UHFFFAOYSA-N
MW449.28 g/mol
LogP5.31
Rot. Bonds4

About 2-amino-N-[(2,5-dichlorophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methyl]-3,4-difluorobenzamide

2-amino-N-[(2,5-dichlorophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methyl]-3,4-difluorobenzamide (PubChem CID 166341226) has the molecular formula C22H16Cl2F2N2O2 and a molecular weight of 449.28 g/mol. Its IUPAC name is 2-amino-N-[(2,5-dichlorophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methyl]-3,4-difluorobenzamide.

Molecular Properties

Compound Name2-amino-N-[(2,5-dichlorophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methyl]-3,4-difluorobenzamide
PubChem CID166341226
Molecular FormulaC22H16Cl2F2N2O2
Molecular Weight449.28 g/mol
Exact Mass448.06
IUPAC Name2-amino-N-[(2,5-dichlorophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methyl]-3,4-difluorobenzamide
SMILESNc1c(C(=O)NC(c2ccc3c(c2)CCO3)c2cc(Cl)ccc2Cl)ccc(F)c1F
InChIInChI=1S/C22H16Cl2F2N2O2/c23-13-2-4-16(24)15(10-13)21(12-1-6-18-11(9-12)7-8-30-18)28-22(29)14-3-5-17(25)19(26)20(14)27/h1-6,9-10,21H,7-8,27H2,(H,28,29)
InChIKeyVRWVDDDCZPBYCA-UHFFFAOYSA-N
XLogP5.31
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.28
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2,5-dichlorophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methyl]-3,4-difluorobenzamide?
The IUPAC name of 2-amino-N-[(2,5-dichlorophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methyl]-3,4-difluorobenzamide (CID 166341226) is 2-amino-N-[(2,5-dichlorophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methyl]-3,4-difluorobenzamide.
What is the SMILES notation for 2-amino-N-[(2,5-dichlorophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methyl]-3,4-difluorobenzamide?
The canonical SMILES for 2-amino-N-[(2,5-dichlorophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methyl]-3,4-difluorobenzamide is Nc1c(C(=O)NC(c2ccc3c(c2)CCO3)c2cc(Cl)ccc2Cl)ccc(F)c1F.
What is the InChIKey of 2-amino-N-[(2,5-dichlorophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methyl]-3,4-difluorobenzamide?
The InChIKey is VRWVDDDCZPBYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2F2N2O2/c23-13-2-4-16(24)15(10-13)21(12-1-6-18-11(9-12)7-8-30-18)28-22(29)14-3-5-17(25)19(26)20(14)27/h1-6,9-10,21H,7-8,27H2,(H,28,29).
What are the key properties of 2-amino-N-[(2,5-dichlorophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methyl]-3,4-difluorobenzamide?
2-amino-N-[(2,5-dichlorophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methyl]-3,4-difluorobenzamide has a molecular weight of 449.28 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2,5-dichlorophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methyl]-3,4-difluorobenzamide is sourced from PubChem (CID 166341226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).