1-(3-bromo-4-fluorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine

C17H17BrFNO — CID 82789593

IUPAC1-(3-bromo-4-fluorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine
SMILESNC(CCc1ccc2c(c1)CCO2)c1ccc(F)c(Br)c1
InChIInChI=1S/C17H17BrFNO/c18-14-10-12(3-4-15(14)19)16(20)5-1-11-2-6-17-13(9-11)7-8-21-17/h2-4,6,9-10,16H,1,5,7-8,20H2
InChIKeyWKEUJGOZRGSNBR-UHFFFAOYSA-N
MW350.23 g/mol
LogP4.16
Rot. Bonds4

About 1-(3-bromo-4-fluorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine

1-(3-bromo-4-fluorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine (PubChem CID 82789593) has the molecular formula C17H17BrFNO and a molecular weight of 350.23 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine
PubChem CID82789593
Molecular FormulaC17H17BrFNO
Molecular Weight350.23 g/mol
Exact Mass349.05
IUPAC Name1-(3-bromo-4-fluorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine
SMILESNC(CCc1ccc2c(c1)CCO2)c1ccc(F)c(Br)c1
InChIInChI=1S/C17H17BrFNO/c18-14-10-12(3-4-15(14)19)16(20)5-1-11-2-6-17-13(9-11)7-8-21-17/h2-4,6,9-10,16H,1,5,7-8,20H2
InChIKeyWKEUJGOZRGSNBR-UHFFFAOYSA-N
XLogP4.16
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine (CID 82789593) is 1-(3-bromo-4-fluorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine is NC(CCc1ccc2c(c1)CCO2)c1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine?
The InChIKey is WKEUJGOZRGSNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFNO/c18-14-10-12(3-4-15(14)19)16(20)5-1-11-2-6-17-13(9-11)7-8-21-17/h2-4,6,9-10,16H,1,5,7-8,20H2.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine?
1-(3-bromo-4-fluorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine has a molecular weight of 350.23 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine is sourced from PubChem (CID 82789593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).