1-[5-bromo-6-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]-N-methylmethanamine

C14H17BrFNO — CID 114377601

IUPAC1-[5-bromo-6-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]-N-methylmethanamine
SMILESCNCc1oc2cc(F)c(Br)cc2c1CC(C)C
InChIInChI=1S/C14H17BrFNO/c1-8(2)4-9-10-5-11(15)12(16)6-13(10)18-14(9)7-17-3/h5-6,8,17H,4,7H2,1-3H3
InChIKeyUQWCWTLRSAQVDU-UHFFFAOYSA-N
MW314.20 g/mol
LogP4.25
Rot. Bonds4

About 1-[5-bromo-6-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]-N-methylmethanamine

1-[5-bromo-6-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]-N-methylmethanamine (PubChem CID 114377601) has the molecular formula C14H17BrFNO and a molecular weight of 314.20 g/mol. Its IUPAC name is 1-[5-bromo-6-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-bromo-6-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]-N-methylmethanamine
PubChem CID114377601
Molecular FormulaC14H17BrFNO
Molecular Weight314.20 g/mol
Exact Mass313.05
IUPAC Name1-[5-bromo-6-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]-N-methylmethanamine
SMILESCNCc1oc2cc(F)c(Br)cc2c1CC(C)C
InChIInChI=1S/C14H17BrFNO/c1-8(2)4-9-10-5-11(15)12(16)6-13(10)18-14(9)7-17-3/h5-6,8,17H,4,7H2,1-3H3
InChIKeyUQWCWTLRSAQVDU-UHFFFAOYSA-N
XLogP4.25
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[5-bromo-6-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine
CID 114377589
N-[(5-bromo-3-ethyl-6-fluoro-1-benzofuran-2-yl)methyl]propan-2-amine
CID 113459871
N-[(5-bromo-3-ethyl-6-fluoro-1-benzofuran-2-yl)methyl]ethanamine
CID 104843224
N-[[5-bromo-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine
CID 114376858
N-[(5-bromo-6-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-2-amine
CID 115410731
1-[4,7-dibromo-5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-yl]-N-methylmethanamine
CID 114377515
1-(3-ethyl-5-fluoro-1-benzofuran-2-yl)-N-methylmethanamine
CID 104842839
N-[[5-iodo-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine
CID 114375703
N-[[7-bromo-4-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine
CID 114377542
N-[[7-bromo-4-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-1-amine
CID 114377531
N-[[5-ethoxy-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine
CID 114376303
N-[[6,7-difluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-1-amine
CID 114377274

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-6-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-bromo-6-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]-N-methylmethanamine (CID 114377601) is 1-[5-bromo-6-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-bromo-6-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-bromo-6-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]-N-methylmethanamine is CNCc1oc2cc(F)c(Br)cc2c1CC(C)C.
What is the InChIKey of 1-[5-bromo-6-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]-N-methylmethanamine?
The InChIKey is UQWCWTLRSAQVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO/c1-8(2)4-9-10-5-11(15)12(16)6-13(10)18-14(9)7-17-3/h5-6,8,17H,4,7H2,1-3H3.
What are the key properties of 1-[5-bromo-6-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]-N-methylmethanamine?
1-[5-bromo-6-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]-N-methylmethanamine has a molecular weight of 314.20 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-6-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]-N-methylmethanamine is sourced from PubChem (CID 114377601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).