N-(5-bromo-4-fluoro-2-methylphenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine

C17H17BrFNO — CID 107591738

IUPACN-(5-bromo-4-fluoro-2-methylphenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine
SMILESCc1cc(F)c(Br)cc1NC1c2ccccc2OC1(C)C
InChIInChI=1S/C17H17BrFNO/c1-10-8-13(19)12(18)9-14(10)20-16-11-6-4-5-7-15(11)21-17(16,2)3/h4-9,16,20H,1-3H3
InChIKeyQCOCBYSJILSXQL-UHFFFAOYSA-N
MW350.23 g/mol
LogP5.22
Rot. Bonds2

About N-(5-bromo-4-fluoro-2-methylphenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine

N-(5-bromo-4-fluoro-2-methylphenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine (PubChem CID 107591738) has the molecular formula C17H17BrFNO and a molecular weight of 350.23 g/mol. Its IUPAC name is N-(5-bromo-4-fluoro-2-methylphenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine.

Molecular Properties

Compound NameN-(5-bromo-4-fluoro-2-methylphenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine
PubChem CID107591738
Molecular FormulaC17H17BrFNO
Molecular Weight350.23 g/mol
Exact Mass349.05
IUPAC NameN-(5-bromo-4-fluoro-2-methylphenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine
SMILESCc1cc(F)c(Br)cc1NC1c2ccccc2OC1(C)C
InChIInChI=1S/C17H17BrFNO/c1-10-8-13(19)12(18)9-14(10)20-16-11-6-4-5-7-15(11)21-17(16,2)3/h4-9,16,20H,1-3H3
InChIKeyQCOCBYSJILSXQL-UHFFFAOYSA-N
XLogP5.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.23
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-4-fluoro-2-methylphenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine?
The IUPAC name of N-(5-bromo-4-fluoro-2-methylphenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine (CID 107591738) is N-(5-bromo-4-fluoro-2-methylphenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine.
What is the SMILES notation for N-(5-bromo-4-fluoro-2-methylphenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine?
The canonical SMILES for N-(5-bromo-4-fluoro-2-methylphenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine is Cc1cc(F)c(Br)cc1NC1c2ccccc2OC1(C)C.
What is the InChIKey of N-(5-bromo-4-fluoro-2-methylphenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine?
The InChIKey is QCOCBYSJILSXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFNO/c1-10-8-13(19)12(18)9-14(10)20-16-11-6-4-5-7-15(11)21-17(16,2)3/h4-9,16,20H,1-3H3.
What are the key properties of N-(5-bromo-4-fluoro-2-methylphenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine?
N-(5-bromo-4-fluoro-2-methylphenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine has a molecular weight of 350.23 g/mol, XLogP of 5.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-4-fluoro-2-methylphenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine is sourced from PubChem (CID 107591738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).