N-[(5-bromo-3-ethyl-6-fluoro-1-benzofuran-2-yl)methyl]propan-2-amine

C14H17BrFNO — CID 113459871

IUPACN-[(5-bromo-3-ethyl-6-fluoro-1-benzofuran-2-yl)methyl]propan-2-amine
SMILESCCc1c(CNC(C)C)oc2cc(F)c(Br)cc12
InChIInChI=1S/C14H17BrFNO/c1-4-9-10-5-11(15)12(16)6-13(10)18-14(9)7-17-8(2)3/h5-6,8,17H,4,7H2,1-3H3
InChIKeyNNXFRVGCHIWBJZ-UHFFFAOYSA-N
MW314.20 g/mol
LogP4.39
Rot. Bonds4

About N-[(5-bromo-3-ethyl-6-fluoro-1-benzofuran-2-yl)methyl]propan-2-amine

N-[(5-bromo-3-ethyl-6-fluoro-1-benzofuran-2-yl)methyl]propan-2-amine (PubChem CID 113459871) has the molecular formula C14H17BrFNO and a molecular weight of 314.20 g/mol. Its IUPAC name is N-[(5-bromo-3-ethyl-6-fluoro-1-benzofuran-2-yl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(5-bromo-3-ethyl-6-fluoro-1-benzofuran-2-yl)methyl]propan-2-amine
PubChem CID113459871
Molecular FormulaC14H17BrFNO
Molecular Weight314.20 g/mol
Exact Mass313.05
IUPAC NameN-[(5-bromo-3-ethyl-6-fluoro-1-benzofuran-2-yl)methyl]propan-2-amine
SMILESCCc1c(CNC(C)C)oc2cc(F)c(Br)cc12
InChIInChI=1S/C14H17BrFNO/c1-4-9-10-5-11(15)12(16)6-13(10)18-14(9)7-17-8(2)3/h5-6,8,17H,4,7H2,1-3H3
InChIKeyNNXFRVGCHIWBJZ-UHFFFAOYSA-N
XLogP4.39
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 ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-bromo-3-ethyl-6-fluoro-1-benzofuran-2-yl)methyl]ethanamine
CID 104843224
1-[5-bromo-6-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]-N-methylmethanamine
CID 114377601
N-[[5-bromo-6-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine
CID 114377589
N-[[5-bromo-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine
CID 114376858
1-(3-ethyl-5-fluoro-1-benzofuran-2-yl)-N-methylmethanamine
CID 104842839
N-[(5-bromo-6-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-2-amine
CID 115410731
N-[(4,6-difluoro-3-methyl-1-benzofuran-2-yl)methyl]propan-2-amine
CID 81048867
N-[(6,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]propan-2-amine
CID 113459820
N-[[5-(4-bromo-3-fluorophenyl)furan-2-yl]methyl]propan-2-amine
CID 65435627
N-[(5-butan-2-yl-3-propyl-1-benzofuran-2-yl)methyl]propan-2-amine
CID 107669906
N-[[5-iodo-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine
CID 114375703
N-[[5-ethoxy-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine
CID 114376303

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-3-ethyl-6-fluoro-1-benzofuran-2-yl)methyl]propan-2-amine?
The IUPAC name of N-[(5-bromo-3-ethyl-6-fluoro-1-benzofuran-2-yl)methyl]propan-2-amine (CID 113459871) is N-[(5-bromo-3-ethyl-6-fluoro-1-benzofuran-2-yl)methyl]propan-2-amine.
What is the SMILES notation for N-[(5-bromo-3-ethyl-6-fluoro-1-benzofuran-2-yl)methyl]propan-2-amine?
The canonical SMILES for N-[(5-bromo-3-ethyl-6-fluoro-1-benzofuran-2-yl)methyl]propan-2-amine is CCc1c(CNC(C)C)oc2cc(F)c(Br)cc12.
What is the InChIKey of N-[(5-bromo-3-ethyl-6-fluoro-1-benzofuran-2-yl)methyl]propan-2-amine?
The InChIKey is NNXFRVGCHIWBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO/c1-4-9-10-5-11(15)12(16)6-13(10)18-14(9)7-17-8(2)3/h5-6,8,17H,4,7H2,1-3H3.
What are the key properties of N-[(5-bromo-3-ethyl-6-fluoro-1-benzofuran-2-yl)methyl]propan-2-amine?
N-[(5-bromo-3-ethyl-6-fluoro-1-benzofuran-2-yl)methyl]propan-2-amine has a molecular weight of 314.20 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-3-ethyl-6-fluoro-1-benzofuran-2-yl)methyl]propan-2-amine is sourced from PubChem (CID 113459871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).