1-(5-bromo-6-fluoro-1-benzofuran-2-yl)butan-1-amine

C12H13BrFNO — CID 115410701

IUPAC1-(5-bromo-6-fluoro-1-benzofuran-2-yl)butan-1-amine
SMILESCCCC(N)c1cc2cc(Br)c(F)cc2o1
InChIInChI=1S/C12H13BrFNO/c1-2-3-10(15)12-5-7-4-8(13)9(14)6-11(7)16-12/h4-6,10H,2-3,15H2,1H3
InChIKeyZQTJGOSLSWECHX-UHFFFAOYSA-N
MW286.14 g/mol
LogP4.13
Rot. Bonds3

About 1-(5-bromo-6-fluoro-1-benzofuran-2-yl)butan-1-amine

1-(5-bromo-6-fluoro-1-benzofuran-2-yl)butan-1-amine (PubChem CID 115410701) has the molecular formula C12H13BrFNO and a molecular weight of 286.14 g/mol. Its IUPAC name is 1-(5-bromo-6-fluoro-1-benzofuran-2-yl)butan-1-amine.

Molecular Properties

Compound Name1-(5-bromo-6-fluoro-1-benzofuran-2-yl)butan-1-amine
PubChem CID115410701
Molecular FormulaC12H13BrFNO
Molecular Weight286.14 g/mol
Exact Mass285.02
IUPAC Name1-(5-bromo-6-fluoro-1-benzofuran-2-yl)butan-1-amine
SMILESCCCC(N)c1cc2cc(Br)c(F)cc2o1
InChIInChI=1S/C12H13BrFNO/c1-2-3-10(15)12-5-7-4-8(13)9(14)6-11(7)16-12/h4-6,10H,2-3,15H2,1H3
InChIKeyZQTJGOSLSWECHX-UHFFFAOYSA-N
XLogP4.13
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.14
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4,6-difluoro-1-benzofuran-2-yl)butan-1-amine
CID 65440041
1-(5-bromo-6-fluoro-1-benzofuran-2-yl)-2-methylpropan-1-ol
CID 115410682
1-(3-bromo-4-fluorophenyl)butan-1-amine
CID 79016413
(1R)-1-(3-bromo-4-fluorophenyl)butan-1-amine
CID 79021010
(1S)-1-(4-bromo-3-fluorophenyl)butan-1-amine
CID 130730633
(1S)-1-(3-bromo-4-fluorophenyl)butan-1-amine
CID 79020953
(1R)-1-(7-fluoro-1-benzofuran-2-yl)butan-1-amine
CID 165455144
1-(5-fluoro-1-benzofuran-2-yl)decan-1-amine
CID 105046157
N-[(5-bromo-6-fluoro-1-benzofuran-2-yl)methyl]propan-1-amine
CID 115410691
1-(5-bromo-6-fluoro-1-benzofuran-2-yl)-1-cyclopropyl-N-methylmethanamine
CID 113304928
1-(7-bromo-5-fluoro-1-benzofuran-2-yl)propan-1-amine
CID 65439262
(1R)-1-(5-bromofuran-2-yl)butan-1-amine;hydrochloride
CID 171200029

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-6-fluoro-1-benzofuran-2-yl)butan-1-amine?
The IUPAC name of 1-(5-bromo-6-fluoro-1-benzofuran-2-yl)butan-1-amine (CID 115410701) is 1-(5-bromo-6-fluoro-1-benzofuran-2-yl)butan-1-amine.
What is the SMILES notation for 1-(5-bromo-6-fluoro-1-benzofuran-2-yl)butan-1-amine?
The canonical SMILES for 1-(5-bromo-6-fluoro-1-benzofuran-2-yl)butan-1-amine is CCCC(N)c1cc2cc(Br)c(F)cc2o1.
What is the InChIKey of 1-(5-bromo-6-fluoro-1-benzofuran-2-yl)butan-1-amine?
The InChIKey is ZQTJGOSLSWECHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO/c1-2-3-10(15)12-5-7-4-8(13)9(14)6-11(7)16-12/h4-6,10H,2-3,15H2,1H3.
What are the key properties of 1-(5-bromo-6-fluoro-1-benzofuran-2-yl)butan-1-amine?
1-(5-bromo-6-fluoro-1-benzofuran-2-yl)butan-1-amine has a molecular weight of 286.14 g/mol, XLogP of 4.13, 3 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-1-benzofuran-2-yl)butan-1-amine is sourced from PubChem (CID 115410701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).