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

C25H25F2NO — CID 46914187

IUPAC3-[5-(3-fluorophenyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3cccc(F)c3)ccc21
InChIInChI=1S/C25H25F2NO/c1-28(2)14-4-13-25(21-8-10-22(26)11-9-21)24-12-7-19(15-20(24)17-29-25)18-5-3-6-23(27)16-18/h3,5-12,15-16H,4,13-14,17H2,1-2H3
InChIKeyGPRNOKUZUDPQPW-UHFFFAOYSA-N
MW393.48 g/mol
LogP5.75
Rot. Bonds6

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

3-[5-(3-fluorophenyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (PubChem CID 46914187) has the molecular formula C25H25F2NO and a molecular weight of 393.48 g/mol. Its IUPAC name is 3-[5-(3-fluorophenyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[5-(3-fluorophenyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
PubChem CID46914187
Molecular FormulaC25H25F2NO
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name3-[5-(3-fluorophenyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3cccc(F)c3)ccc21
InChIInChI=1S/C25H25F2NO/c1-28(2)14-4-13-25(21-8-10-22(26)11-9-21)24-12-7-19(15-20(24)17-29-25)18-5-3-6-23(27)16-18/h3,5-12,15-16H,4,13-14,17H2,1-2H3
InChIKeyGPRNOKUZUDPQPW-UHFFFAOYSA-N
XLogP5.75
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.48
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Escitalopram
CID 146570
Citalopram
CID 2771
Citalopram Hydrobromide
CID 77995
Blarcamesine
CID 9882189
Citalopram N-oxide
CID 10068142
Desmethylcitalopram
CID 162180
(-)-Citalopram
CID 6101829
Desmethylescitalopram
CID 11255350
Piperidine derivative 1
CID 72792768
1''-(2-phenylbutyl)-3H-spiro[2-benzofuran-1,4''-piperidine]
CID 10041768
1''-(2-phenylhexyl)-3H-spiro[2-benzofuran-1,4''-piperidine]
CID 10315820
1''-(2-phenylpentyl)-3H-spiro[2-benzofuran-1,4''-piperidine]
CID 10359602

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-fluorophenyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[5-(3-fluorophenyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (CID 46914187) is 3-[5-(3-fluorophenyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[5-(3-fluorophenyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[5-(3-fluorophenyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3cccc(F)c3)ccc21.
What is the InChIKey of 3-[5-(3-fluorophenyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is GPRNOKUZUDPQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2NO/c1-28(2)14-4-13-25(21-8-10-22(26)11-9-21)24-12-7-19(15-20(24)17-29-25)18-5-3-6-23(27)16-18/h3,5-12,15-16H,4,13-14,17H2,1-2H3.
What are the key properties of 3-[5-(3-fluorophenyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
3-[5-(3-fluorophenyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 393.48 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-fluorophenyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 46914187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).