(3-bromo-5-fluorophenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanamine

C16H15BrFNO — CID 43297164

IUPAC(3-bromo-5-fluorophenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanamine
SMILESCC1Cc2cc(C(N)c3cc(F)cc(Br)c3)ccc2O1
InChIInChI=1S/C16H15BrFNO/c1-9-4-11-5-10(2-3-15(11)20-9)16(19)12-6-13(17)8-14(18)7-12/h2-3,5-9,16H,4,19H2,1H3
InChIKeyGRUSNAKVINMVTQ-UHFFFAOYSA-N
MW336.20 g/mol
LogP3.96
Rot. Bonds2

About (3-bromo-5-fluorophenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanamine

(3-bromo-5-fluorophenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanamine (PubChem CID 43297164) has the molecular formula C16H15BrFNO and a molecular weight of 336.20 g/mol. Its IUPAC name is (3-bromo-5-fluorophenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanamine.

Molecular Properties

Compound Name(3-bromo-5-fluorophenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanamine
PubChem CID43297164
Molecular FormulaC16H15BrFNO
Molecular Weight336.20 g/mol
Exact Mass335.03
IUPAC Name(3-bromo-5-fluorophenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanamine
SMILESCC1Cc2cc(C(N)c3cc(F)cc(Br)c3)ccc2O1
InChIInChI=1S/C16H15BrFNO/c1-9-4-11-5-10(2-3-15(11)20-9)16(19)12-6-13(17)8-14(18)7-12/h2-3,5-9,16H,4,19H2,1H3
InChIKeyGRUSNAKVINMVTQ-UHFFFAOYSA-N
XLogP3.96
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.20
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-fluorophenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanamine?
The IUPAC name of (3-bromo-5-fluorophenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanamine (CID 43297164) is (3-bromo-5-fluorophenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanamine.
What is the SMILES notation for (3-bromo-5-fluorophenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanamine?
The canonical SMILES for (3-bromo-5-fluorophenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanamine is CC1Cc2cc(C(N)c3cc(F)cc(Br)c3)ccc2O1.
What is the InChIKey of (3-bromo-5-fluorophenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanamine?
The InChIKey is GRUSNAKVINMVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFNO/c1-9-4-11-5-10(2-3-15(11)20-9)16(19)12-6-13(17)8-14(18)7-12/h2-3,5-9,16H,4,19H2,1H3.
What are the key properties of (3-bromo-5-fluorophenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanamine?
(3-bromo-5-fluorophenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanamine has a molecular weight of 336.20 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-fluorophenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanamine is sourced from PubChem (CID 43297164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).