N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-4-fluoro-3-methylaniline

C17H15BrFNO — CID 63476843

IUPACN-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-4-fluoro-3-methylaniline
SMILESCc1cc(NC(C)c2cc3cc(Br)ccc3o2)ccc1F
InChIInChI=1S/C17H15BrFNO/c1-10-7-14(4-5-15(10)19)20-11(2)17-9-12-8-13(18)3-6-16(12)21-17/h3-9,11,20H,1-2H3
InChIKeyJTZJZQURTBOIAB-UHFFFAOYSA-N
MW348.22 g/mol
LogP5.82
Rot. Bonds3

About N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-4-fluoro-3-methylaniline

N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-4-fluoro-3-methylaniline (PubChem CID 63476843) has the molecular formula C17H15BrFNO and a molecular weight of 348.22 g/mol. Its IUPAC name is N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-4-fluoro-3-methylaniline.

Molecular Properties

Compound NameN-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-4-fluoro-3-methylaniline
PubChem CID63476843
Molecular FormulaC17H15BrFNO
Molecular Weight348.22 g/mol
Exact Mass347.03
IUPAC NameN-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-4-fluoro-3-methylaniline
SMILESCc1cc(NC(C)c2cc3cc(Br)ccc3o2)ccc1F
InChIInChI=1S/C17H15BrFNO/c1-10-7-14(4-5-15(10)19)20-11(2)17-9-12-8-13(18)3-6-16(12)21-17/h3-9,11,20H,1-2H3
InChIKeyJTZJZQURTBOIAB-UHFFFAOYSA-N
XLogP5.82
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.22
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[1-(5-bromo-1-benzofuran-2-yl)ethylamino]phenol
CID 43742780
N-[1-(5-bromo-2-fluorophenyl)ethyl]-4-fluoro-3-methylaniline
CID 82964329
2-bromo-N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-4-methylaniline
CID 43098399
N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-1,3-benzoxazol-5-amine
CID 82964735
N-[1-(4-bromothiophen-2-yl)ethyl]-4-fluoro-3-methylaniline
CID 107354369
5-bromo-2-(1-bromoethyl)-1-benzofuran
CID 43141444
N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]but-3-yn-2-amine
CID 114414981
1-(5-bromo-1-benzofuran-2-yl)ethanol
CID 11276522
N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-4-methylpentan-2-amine
CID 43371885
1-(5-bromo-1-benzofuran-2-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 62055857
N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-5-ethyl-1,3,4-thiadiazol-2-amine
CID 107647657
3-[1-(5-bromo-1-benzofuran-2-yl)ethylamino]-2-methylpropan-1-ol
CID 65036942

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-4-fluoro-3-methylaniline?
The IUPAC name of N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-4-fluoro-3-methylaniline (CID 63476843) is N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-4-fluoro-3-methylaniline.
What is the SMILES notation for N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-4-fluoro-3-methylaniline?
The canonical SMILES for N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-4-fluoro-3-methylaniline is Cc1cc(NC(C)c2cc3cc(Br)ccc3o2)ccc1F.
What is the InChIKey of N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-4-fluoro-3-methylaniline?
The InChIKey is JTZJZQURTBOIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNO/c1-10-7-14(4-5-15(10)19)20-11(2)17-9-12-8-13(18)3-6-16(12)21-17/h3-9,11,20H,1-2H3.
What are the key properties of N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-4-fluoro-3-methylaniline?
N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-4-fluoro-3-methylaniline has a molecular weight of 348.22 g/mol, XLogP of 5.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-4-fluoro-3-methylaniline is sourced from PubChem (CID 63476843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).