N-[(7-bromo-5-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine

C16H21BrFNO — CID 114376798

IUPACN-[(7-bromo-5-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1oc2c(Br)cc(F)cc2c1C(C)C
InChIInChI=1S/C16H21BrFNO/c1-9(2)7-19-8-14-15(10(3)4)12-5-11(18)6-13(17)16(12)20-14/h5-6,9-10,19H,7-8H2,1-4H3
InChIKeyBTIRYZCDQAIXKH-UHFFFAOYSA-N
MW342.25 g/mol
LogP5.20
Rot. Bonds5

About N-[(7-bromo-5-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine

N-[(7-bromo-5-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine (PubChem CID 114376798) has the molecular formula C16H21BrFNO and a molecular weight of 342.25 g/mol. Its IUPAC name is N-[(7-bromo-5-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(7-bromo-5-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
PubChem CID114376798
Molecular FormulaC16H21BrFNO
Molecular Weight342.25 g/mol
Exact Mass341.08
IUPAC NameN-[(7-bromo-5-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1oc2c(Br)cc(F)cc2c1C(C)C
InChIInChI=1S/C16H21BrFNO/c1-9(2)7-19-8-14-15(10(3)4)12-5-11(18)6-13(17)16(12)20-14/h5-6,9-10,19H,7-8H2,1-4H3
InChIKeyBTIRYZCDQAIXKH-UHFFFAOYSA-N
XLogP5.20
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.25
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(7-bromo-5-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine with MolForge

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Related Compounds

N-[[7-bromo-5-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine
CID 114376782
N-[(7-bromo-5-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]cyclopropanamine
CID 114376802
N-[(7-chloro-5-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 114377094
N-[(6-chloro-7-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 114377736
N-[(7-bromo-3-ethyl-5-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 104842925
N-[(7-bromo-3-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 81048826
N-[(4-bromo-6,7-difluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 107102905
N-[[7-bromo-5-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]ethanamine
CID 114376801
N-[(6-methoxy-3-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 114374981
N-[[7-bromo-4-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine
CID 114377542
N-[(7-bromo-5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-2-amine
CID 81048068
7-bromo-5-fluoro-3-(2-methylpropyl)-1-benzofuran-2-carbonitrile
CID 63488874

Frequently Asked Questions

What is the IUPAC name of N-[(7-bromo-5-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[(7-bromo-5-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine (CID 114376798) is N-[(7-bromo-5-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[(7-bromo-5-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[(7-bromo-5-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine is CC(C)CNCc1oc2c(Br)cc(F)cc2c1C(C)C.
What is the InChIKey of N-[(7-bromo-5-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine?
The InChIKey is BTIRYZCDQAIXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFNO/c1-9(2)7-19-8-14-15(10(3)4)12-5-11(18)6-13(17)16(12)20-14/h5-6,9-10,19H,7-8H2,1-4H3.
What are the key properties of N-[(7-bromo-5-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine?
N-[(7-bromo-5-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine has a molecular weight of 342.25 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-bromo-5-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 114376798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).