3-[1-(4-fluorophenyl)-5-phenyl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine

C25H26FNO — CID 46913907

IUPAC3-[1-(4-fluorophenyl)-5-phenyl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3ccccc3)ccc21
InChIInChI=1S/C25H26FNO/c1-27(2)16-6-15-25(22-10-12-23(26)13-11-22)24-14-9-20(17-21(24)18-28-25)19-7-4-3-5-8-19/h3-5,7-14,17H,6,15-16,18H2,1-2H3
InChIKeyFHOJGOWAGBEJGR-UHFFFAOYSA-N
MW375.49 g/mol
LogP5.61
Rot. Bonds6

About 3-[1-(4-fluorophenyl)-5-phenyl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine

3-[1-(4-fluorophenyl)-5-phenyl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (PubChem CID 46913907) has the molecular formula C25H26FNO and a molecular weight of 375.49 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)-5-phenyl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)-5-phenyl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
PubChem CID46913907
Molecular FormulaC25H26FNO
Molecular Weight375.49 g/mol
Exact Mass375.20
IUPAC Name3-[1-(4-fluorophenyl)-5-phenyl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3ccccc3)ccc21
InChIInChI=1S/C25H26FNO/c1-27(2)16-6-15-25(22-10-12-23(26)13-11-22)24-14-9-20(17-21(24)18-28-25)19-7-4-3-5-8-19/h3-5,7-14,17H,6,15-16,18H2,1-2H3
InChIKeyFHOJGOWAGBEJGR-UHFFFAOYSA-N
XLogP5.61
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.49
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 146570
Citalopram
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CID 77995
Blarcamesine
CID 9882189
Didesmethylcitalopram
CID 162976
Citalopram N-oxide
CID 10068142
Desmethylcitalopram
CID 162180
(-)-Citalopram
CID 6101829
Blarcamesine Hydrochloride
CID 46932299
Desmethylescitalopram
CID 11255350
Piperidine derivative 1
CID 72792768
1''-(2-phenylbutyl)-3H-spiro[2-benzofuran-1,4''-piperidine]
CID 10041768

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)-5-phenyl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[1-(4-fluorophenyl)-5-phenyl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (CID 46913907) is 3-[1-(4-fluorophenyl)-5-phenyl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[1-(4-fluorophenyl)-5-phenyl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[1-(4-fluorophenyl)-5-phenyl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3ccccc3)ccc21.
What is the InChIKey of 3-[1-(4-fluorophenyl)-5-phenyl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is FHOJGOWAGBEJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO/c1-27(2)16-6-15-25(22-10-12-23(26)13-11-22)24-14-9-20(17-21(24)18-28-25)19-7-4-3-5-8-19/h3-5,7-14,17H,6,15-16,18H2,1-2H3.
What are the key properties of 3-[1-(4-fluorophenyl)-5-phenyl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
3-[1-(4-fluorophenyl)-5-phenyl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 375.49 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)-5-phenyl-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 46913907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).