3-[4-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine

C19H21BrFNO — CID 46914329

IUPAC3-[4-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2c(Br)cccc21
InChIInChI=1S/C19H21BrFNO/c1-22(2)12-4-11-19(14-7-9-15(21)10-8-14)17-5-3-6-18(20)16(17)13-23-19/h3,5-10H,4,11-13H2,1-2H3
InChIKeyBEZKFNRZGGBEQX-UHFFFAOYSA-N
MW378.29 g/mol
LogP4.70
Rot. Bonds5

About 3-[4-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine

3-[4-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (PubChem CID 46914329) has the molecular formula C19H21BrFNO and a molecular weight of 378.29 g/mol. Its IUPAC name is 3-[4-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[4-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
PubChem CID46914329
Molecular FormulaC19H21BrFNO
Molecular Weight378.29 g/mol
Exact Mass377.08
IUPAC Name3-[4-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2c(Br)cccc21
InChIInChI=1S/C19H21BrFNO/c1-22(2)12-4-11-19(14-7-9-15(21)10-8-14)17-5-3-6-18(20)16(17)13-23-19/h3,5-10H,4,11-13H2,1-2H3
InChIKeyBEZKFNRZGGBEQX-UHFFFAOYSA-N
XLogP4.70
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(S)-(+)-3-(5-Bromo-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-1-yl)-N,N-dimethylpropan-1-amine
CID 10156486
(R)-(-)-3-(5-Bromo-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-1-yl)-N,N-dimethylpropan-1-amine
CID 10134235
1-(4'-Fluorophenyl)-1-(3-dimethylaminopropyl)-5-bromophthalane
CID 10150457
3-(1-(4-Fluorophenyl)-5-iodo-1,3-dihydroisobenzofuran-1-yl)-N,N-dimethylpropan-1-amine
CID 11339285
3-(1-(4-Fluorophenyl)-4-phenyl-1,3-dihydroisobenzofuran-1-yl)-N,N-dimethylpropan-1-amine
CID 46914190
(E)-3-(1-(4-Fluorophenyl)-4-styryl-1,3-dihydroisobenzofuran-1-yl)-N,N-dimethylpropan-1-amine
CID 46914191
3-[1-(4-fluorophenyl)-4-iodo-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
CID 72792493
1-(4-bromophenyl)-1-[3-(dimethylamino)propyl]-3H-2-benzofuran-5-carbonitrile
CID 72793613
1-Phthalanpropylamine, N,N-dimethyl-1-phenyl-, hydrochloride
CID 114420
N,N-dimethyl-3-(1-phenyl-3H-2-benzofuran-1-yl)propan-1-amine
CID 114421
3-[1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
CID 9971966
3-(3-Ethyl-1-phenyl-1,3-dihydro-2-benzofuran-1-yl)-N,N-dimethylpropan-1-amine--hydrogen chloride (1/1)
CID 114391

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[4-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (CID 46914329) is 3-[4-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[4-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[4-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is CN(C)CCCC1(c2ccc(F)cc2)OCc2c(Br)cccc21.
What is the InChIKey of 3-[4-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is BEZKFNRZGGBEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrFNO/c1-22(2)12-4-11-19(14-7-9-15(21)10-8-14)17-5-3-6-18(20)16(17)13-23-19/h3,5-10H,4,11-13H2,1-2H3.
What are the key properties of 3-[4-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
3-[4-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 378.29 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 46914329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).