N-[1-benzofuran-2-yl-(3-bromo-5-fluorophenyl)methyl]ethanamine

C17H15BrFNO — CID 114729461

IUPACN-[1-benzofuran-2-yl-(3-bromo-5-fluorophenyl)methyl]ethanamine
SMILESCCNC(c1cc(F)cc(Br)c1)c1cc2ccccc2o1
InChIInChI=1S/C17H15BrFNO/c1-2-20-17(12-7-13(18)10-14(19)8-12)16-9-11-5-3-4-6-15(11)21-16/h3-10,17,20H,2H2,1H3
InChIKeyZKRVPEWVJDOMCF-UHFFFAOYSA-N
MW348.22 g/mol
LogP5.03
Rot. Bonds4

About N-[1-benzofuran-2-yl-(3-bromo-5-fluorophenyl)methyl]ethanamine

N-[1-benzofuran-2-yl-(3-bromo-5-fluorophenyl)methyl]ethanamine (PubChem CID 114729461) has the molecular formula C17H15BrFNO and a molecular weight of 348.22 g/mol. Its IUPAC name is N-[1-benzofuran-2-yl-(3-bromo-5-fluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[1-benzofuran-2-yl-(3-bromo-5-fluorophenyl)methyl]ethanamine
PubChem CID114729461
Molecular FormulaC17H15BrFNO
Molecular Weight348.22 g/mol
Exact Mass347.03
IUPAC NameN-[1-benzofuran-2-yl-(3-bromo-5-fluorophenyl)methyl]ethanamine
SMILESCCNC(c1cc(F)cc(Br)c1)c1cc2ccccc2o1
InChIInChI=1S/C17H15BrFNO/c1-2-20-17(12-7-13(18)10-14(19)8-12)16-9-11-5-3-4-6-15(11)21-16/h3-10,17,20H,2H2,1H3
InChIKeyZKRVPEWVJDOMCF-UHFFFAOYSA-N
XLogP5.03
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.22
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-benzofuran-2-yl-(4-bromo-2-fluorophenyl)methyl]ethanamine
CID 114906570
N-[1-benzofuran-2-yl-(2,5-dibromophenyl)methyl]ethanamine
CID 105044103
N-[(3-bromo-5-fluorophenyl)-(3-fluorophenyl)methyl]ethanamine
CID 66423459
N-[1-benzofuran-2-yl-(4-fluoro-2-methylphenyl)methyl]ethanamine
CID 63091851
N-[1-benzofuran-2-yl-(4-bromo-2-chlorophenyl)methyl]ethanamine
CID 105043926
N-[(3-bromo-5-fluorophenyl)-thiophen-2-ylmethyl]ethanamine
CID 43490530
N-[1-benzofuran-2-yl-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 105044180
N-[(5-fluoro-1-benzofuran-2-yl)-(3-methylphenyl)methyl]ethanamine
CID 114727898
N-[1-benzofuran-2-yl-(2-chloro-4-methylphenyl)methyl]ethanamine
CID 106858678
N-[(3-bromo-5-fluorophenyl)-(3,5-difluorophenyl)methyl]propan-1-amine
CID 66423866
N-[1-benzofuran-2-yl-(2,4-dimethylphenyl)methyl]ethanamine
CID 63091494
N-[(3,5-difluorophenyl)-phenylmethyl]ethanamine
CID 43489099

Frequently Asked Questions

What is the IUPAC name of N-[1-benzofuran-2-yl-(3-bromo-5-fluorophenyl)methyl]ethanamine?
The IUPAC name of N-[1-benzofuran-2-yl-(3-bromo-5-fluorophenyl)methyl]ethanamine (CID 114729461) is N-[1-benzofuran-2-yl-(3-bromo-5-fluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[1-benzofuran-2-yl-(3-bromo-5-fluorophenyl)methyl]ethanamine?
The canonical SMILES for N-[1-benzofuran-2-yl-(3-bromo-5-fluorophenyl)methyl]ethanamine is CCNC(c1cc(F)cc(Br)c1)c1cc2ccccc2o1.
What is the InChIKey of N-[1-benzofuran-2-yl-(3-bromo-5-fluorophenyl)methyl]ethanamine?
The InChIKey is ZKRVPEWVJDOMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNO/c1-2-20-17(12-7-13(18)10-14(19)8-12)16-9-11-5-3-4-6-15(11)21-16/h3-10,17,20H,2H2,1H3.
What are the key properties of N-[1-benzofuran-2-yl-(3-bromo-5-fluorophenyl)methyl]ethanamine?
N-[1-benzofuran-2-yl-(3-bromo-5-fluorophenyl)methyl]ethanamine has a molecular weight of 348.22 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-benzofuran-2-yl-(3-bromo-5-fluorophenyl)methyl]ethanamine is sourced from PubChem (CID 114729461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).