(3-amino-5-bromo-2-methylphenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanone

C16H13BrClNO2 — CID 107874215

IUPAC(3-amino-5-bromo-2-methylphenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanone
SMILESCc1c(N)cc(Br)cc1C(=O)c1cc(Cl)cc2c1OCC2
InChIInChI=1S/C16H13BrClNO2/c1-8-12(5-10(17)6-14(8)19)15(20)13-7-11(18)4-9-2-3-21-16(9)13/h4-7H,2-3,19H2,1H3
InChIKeyFVIATZMLCWQVBX-UHFFFAOYSA-N
MW366.64 g/mol
LogP4.16
Rot. Bonds2

About (3-amino-5-bromo-2-methylphenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanone

(3-amino-5-bromo-2-methylphenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanone (PubChem CID 107874215) has the molecular formula C16H13BrClNO2 and a molecular weight of 366.64 g/mol. Its IUPAC name is (3-amino-5-bromo-2-methylphenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanone.

Molecular Properties

Compound Name(3-amino-5-bromo-2-methylphenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanone
PubChem CID107874215
Molecular FormulaC16H13BrClNO2
Molecular Weight366.64 g/mol
Exact Mass364.98
IUPAC Name(3-amino-5-bromo-2-methylphenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanone
SMILESCc1c(N)cc(Br)cc1C(=O)c1cc(Cl)cc2c1OCC2
InChIInChI=1S/C16H13BrClNO2/c1-8-12(5-10(17)6-14(8)19)15(20)13-7-11(18)4-9-2-3-21-16(9)13/h4-7H,2-3,19H2,1H3
InChIKeyFVIATZMLCWQVBX-UHFFFAOYSA-N
XLogP4.16
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.64
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-amino-5-bromo-2-methylphenyl)-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methanone
CID 107874214
(5-amino-2,4-dimethylphenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanone
CID 102707076
(4-amino-3-chlorophenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanone
CID 104544276
(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(3-methylthiophen-2-yl)methanone
CID 113425375
(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(2,4,6-trimethylphenyl)methanone
CID 104544697
(3-bromo-4-chlorophenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanone
CID 107998411
(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(4,5-dibromothiophen-2-yl)methanone
CID 104544748
(2-amino-5-fluorophenyl)-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methanone
CID 104544248
(2-amino-3-chlorophenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanone
CID 104544267
(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(3-chloro-4-iodophenyl)methanone
CID 103219837
4-chloro-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)butan-1-one
CID 105400931
(3-amino-5-bromo-2-methylphenyl)-(5-bromo-4-chlorothiophen-2-yl)methanone
CID 107874198

Frequently Asked Questions

What is the IUPAC name of (3-amino-5-bromo-2-methylphenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanone?
The IUPAC name of (3-amino-5-bromo-2-methylphenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanone (CID 107874215) is (3-amino-5-bromo-2-methylphenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanone.
What is the SMILES notation for (3-amino-5-bromo-2-methylphenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanone?
The canonical SMILES for (3-amino-5-bromo-2-methylphenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanone is Cc1c(N)cc(Br)cc1C(=O)c1cc(Cl)cc2c1OCC2.
What is the InChIKey of (3-amino-5-bromo-2-methylphenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanone?
The InChIKey is FVIATZMLCWQVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClNO2/c1-8-12(5-10(17)6-14(8)19)15(20)13-7-11(18)4-9-2-3-21-16(9)13/h4-7H,2-3,19H2,1H3.
What are the key properties of (3-amino-5-bromo-2-methylphenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanone?
(3-amino-5-bromo-2-methylphenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanone has a molecular weight of 366.64 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5-bromo-2-methylphenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanone is sourced from PubChem (CID 107874215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).