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

C17H17BrFNO — CID 115864593

IUPAC1-(2-bromo-3-fluorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine
SMILESNC(CCc1ccc2c(c1)CCO2)c1cccc(F)c1Br
InChIInChI=1S/C17H17BrFNO/c18-17-13(2-1-3-14(17)19)15(20)6-4-11-5-7-16-12(10-11)8-9-21-16/h1-3,5,7,10,15H,4,6,8-9,20H2
InChIKeySJDVGKKPEWRXND-UHFFFAOYSA-N
MW350.23 g/mol
LogP4.16
Rot. Bonds4

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

1-(2-bromo-3-fluorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine (PubChem CID 115864593) has the molecular formula C17H17BrFNO and a molecular weight of 350.23 g/mol. Its IUPAC name is 1-(2-bromo-3-fluorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine.

Molecular Properties

Compound Name1-(2-bromo-3-fluorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine
PubChem CID115864593
Molecular FormulaC17H17BrFNO
Molecular Weight350.23 g/mol
Exact Mass349.05
IUPAC Name1-(2-bromo-3-fluorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine
SMILESNC(CCc1ccc2c(c1)CCO2)c1cccc(F)c1Br
InChIInChI=1S/C17H17BrFNO/c18-17-13(2-1-3-14(17)19)15(20)6-4-11-5-7-16-12(10-11)8-9-21-16/h1-3,5,7,10,15H,4,6,8-9,20H2
InChIKeySJDVGKKPEWRXND-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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Related Compounds

1-(2-bromo-5-fluorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine
CID 115864584
1-(2-bromo-4-fluorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine
CID 115864580
3-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-fluorophenyl)propan-1-amine
CID 65447215
1-(3,5-dibromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine
CID 107975539
1-(2,5-dichlorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine
CID 115864532
3-(2,3-dihydro-1-benzofuran-5-yl)-1-(2-methyl-3-pyridinyl)propan-1-amine
CID 105152090
1-(4,5-dibromothiophen-2-yl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine
CID 115864469
1-(3-bromo-4-methylphenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine
CID 115864516
3-(2,3-dihydro-1-benzofuran-5-yl)-1-(1,3-dimethylpyrazol-4-yl)propan-1-amine
CID 102803817
(1R)-1-(2-bromo-3-fluorophenyl)propane-1,3-diamine
CID 130889083
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2,6-difluoroaniline
CID 65429911
[2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-3-fluorophenyl]methanamine
CID 115952093

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-fluorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine?
The IUPAC name of 1-(2-bromo-3-fluorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine (CID 115864593) is 1-(2-bromo-3-fluorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine.
What is the SMILES notation for 1-(2-bromo-3-fluorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine?
The canonical SMILES for 1-(2-bromo-3-fluorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine is NC(CCc1ccc2c(c1)CCO2)c1cccc(F)c1Br.
What is the InChIKey of 1-(2-bromo-3-fluorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine?
The InChIKey is SJDVGKKPEWRXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFNO/c18-17-13(2-1-3-14(17)19)15(20)6-4-11-5-7-16-12(10-11)8-9-21-16/h1-3,5,7,10,15H,4,6,8-9,20H2.
What are the key properties of 1-(2-bromo-3-fluorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine?
1-(2-bromo-3-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-(2-bromo-3-fluorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine is sourced from PubChem (CID 115864593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).