1-(4-fluorophenyl)-1-(4-methylpentyl)-3H-2-benzofuran-5-carbonitrile;hydrobromide

C21H23BrFNO — CID 45263392

IUPAC1-(4-fluorophenyl)-1-(4-methylpentyl)-3H-2-benzofuran-5-carbonitrile;hydrobromide
SMILESBr.CC(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIInChI=1S/C21H22FNO.BrH/c1-15(2)4-3-11-21(18-6-8-19(22)9-7-18)20-10-5-16(13-23)12-17(20)14-24-21;/h5-10,12,15H,3-4,11,14H2,1-2H3;1H
InChIKeyFTRJCTOWDPXMNI-UHFFFAOYSA-N
MW404.32 g/mol
LogP5.88
Rot. Bonds5

About 1-(4-fluorophenyl)-1-(4-methylpentyl)-3H-2-benzofuran-5-carbonitrile;hydrobromide

1-(4-fluorophenyl)-1-(4-methylpentyl)-3H-2-benzofuran-5-carbonitrile;hydrobromide (PubChem CID 45263392) has the molecular formula C21H23BrFNO and a molecular weight of 404.32 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-1-(4-methylpentyl)-3H-2-benzofuran-5-carbonitrile;hydrobromide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-1-(4-methylpentyl)-3H-2-benzofuran-5-carbonitrile;hydrobromide
PubChem CID45263392
Molecular FormulaC21H23BrFNO
Molecular Weight404.32 g/mol
Exact Mass403.09
IUPAC Name1-(4-fluorophenyl)-1-(4-methylpentyl)-3H-2-benzofuran-5-carbonitrile;hydrobromide
SMILESBr.CC(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIInChI=1S/C21H22FNO.BrH/c1-15(2)4-3-11-21(18-6-8-19(22)9-7-18)20-10-5-16(13-23)12-17(20)14-24-21;/h5-10,12,15H,3-4,11,14H2,1-2H3;1H
InChIKeyFTRJCTOWDPXMNI-UHFFFAOYSA-N
XLogP5.88
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.32
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Escitalopram
CID 146570
Citalopram
CID 2771
Citalopram Hydrobromide
CID 77995
Didesmethylcitalopram
CID 162976
Citalopram N-oxide
CID 10068142
Desmethylcitalopram
CID 162180
(-)-Citalopram
CID 6101829
Desmethylescitalopram
CID 11255350
1-(4'-Fluorophenyl)-1,3-DihydroIsobenzofuran-5-Carbonitrile
CID 9856159
Citalopram aldehyde
CID 9944000
Didesmethylescitalopram
CID 40582667
[3H]-Citalopram
CID 53325928

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-1-(4-methylpentyl)-3H-2-benzofuran-5-carbonitrile;hydrobromide?
The IUPAC name of 1-(4-fluorophenyl)-1-(4-methylpentyl)-3H-2-benzofuran-5-carbonitrile;hydrobromide (CID 45263392) is 1-(4-fluorophenyl)-1-(4-methylpentyl)-3H-2-benzofuran-5-carbonitrile;hydrobromide.
What is the SMILES notation for 1-(4-fluorophenyl)-1-(4-methylpentyl)-3H-2-benzofuran-5-carbonitrile;hydrobromide?
The canonical SMILES for 1-(4-fluorophenyl)-1-(4-methylpentyl)-3H-2-benzofuran-5-carbonitrile;hydrobromide is Br.CC(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.
What is the InChIKey of 1-(4-fluorophenyl)-1-(4-methylpentyl)-3H-2-benzofuran-5-carbonitrile;hydrobromide?
The InChIKey is FTRJCTOWDPXMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO.BrH/c1-15(2)4-3-11-21(18-6-8-19(22)9-7-18)20-10-5-16(13-23)12-17(20)14-24-21;/h5-10,12,15H,3-4,11,14H2,1-2H3;1H.
What are the key properties of 1-(4-fluorophenyl)-1-(4-methylpentyl)-3H-2-benzofuran-5-carbonitrile;hydrobromide?
1-(4-fluorophenyl)-1-(4-methylpentyl)-3H-2-benzofuran-5-carbonitrile;hydrobromide has a molecular weight of 404.32 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-1-(4-methylpentyl)-3H-2-benzofuran-5-carbonitrile;hydrobromide is sourced from PubChem (CID 45263392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).