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

C19H21FINO — CID 72792493

IUPAC3-[1-(4-fluorophenyl)-4-iodo-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2c(I)cccc21
InChIInChI=1S/C19H21FINO/c1-22(2)12-4-11-19(14-7-9-15(20)10-8-14)17-5-3-6-18(21)16(17)13-23-19/h3,5-10H,4,11-13H2,1-2H3
InChIKeyYHKHUYYGKWRBSC-UHFFFAOYSA-N
MW425.29 g/mol
LogP4.55
Rot. Bonds5

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

3-[1-(4-fluorophenyl)-4-iodo-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (PubChem CID 72792493) has the molecular formula C19H21FINO and a molecular weight of 425.29 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)-4-iodo-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)-4-iodo-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
PubChem CID72792493
Molecular FormulaC19H21FINO
Molecular Weight425.29 g/mol
Exact Mass425.07
IUPAC Name3-[1-(4-fluorophenyl)-4-iodo-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2c(I)cccc21
InChIInChI=1S/C19H21FINO/c1-22(2)12-4-11-19(14-7-9-15(20)10-8-14)17-5-3-6-18(21)16(17)13-23-19/h3,5-10H,4,11-13H2,1-2H3
InChIKeyYHKHUYYGKWRBSC-UHFFFAOYSA-N
XLogP4.55
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.29
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

Escitalopram
CID 146570
Citalopram
CID 2771
Citalopram Hydrobromide
CID 77995
Blarcamesine
CID 9882189
Citalopram N-oxide
CID 10068142
Talopram
CID 23573
(-)-Citalopram
CID 6101829
Blarcamesine Hydrochloride
CID 46932299
Talopram Hydrochloride
CID 71176
1''-(3-cyclohexyloxypropyl)-3H-spiro[2-benzofuran-1,4''-piperidine]
CID 10019485
1''-(2-phenylbutyl)-3H-spiro[2-benzofuran-1,4''-piperidine]
CID 10041768
(S)-(+)-3-(5-Bromo-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-1-yl)-N,N-dimethylpropan-1-amine
CID 10156486

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)-4-iodo-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[1-(4-fluorophenyl)-4-iodo-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (CID 72792493) is 3-[1-(4-fluorophenyl)-4-iodo-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[1-(4-fluorophenyl)-4-iodo-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[1-(4-fluorophenyl)-4-iodo-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is CN(C)CCCC1(c2ccc(F)cc2)OCc2c(I)cccc21.
What is the InChIKey of 3-[1-(4-fluorophenyl)-4-iodo-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is YHKHUYYGKWRBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FINO/c1-22(2)12-4-11-19(14-7-9-15(20)10-8-14)17-5-3-6-18(21)16(17)13-23-19/h3,5-10H,4,11-13H2,1-2H3.
What are the key properties of 3-[1-(4-fluorophenyl)-4-iodo-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
3-[1-(4-fluorophenyl)-4-iodo-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 425.29 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)-4-iodo-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 72792493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).