N-[[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]propan-1-amine

C18H18Cl2FNO — CID 11268230

IUPACN-[[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]propan-1-amine
SMILESCCCNCC1Cc2cc(F)cc(-c3c(Cl)cccc3Cl)c2O1
InChIInChI=1S/C18H18Cl2FNO/c1-2-6-22-10-13-8-11-7-12(21)9-14(18(11)23-13)17-15(19)4-3-5-16(17)20/h3-5,7,9,13,22H,2,6,8,10H2,1H3
InChIKeyOCIHNHCDAKUZPA-UHFFFAOYSA-N
MW354.25 g/mol
LogP5.10
Rot. Bonds5

About N-[[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]propan-1-amine

N-[[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]propan-1-amine (PubChem CID 11268230) has the molecular formula C18H18Cl2FNO and a molecular weight of 354.25 g/mol. Its IUPAC name is N-[[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]propan-1-amine
PubChem CID11268230
Molecular FormulaC18H18Cl2FNO
Molecular Weight354.25 g/mol
Exact Mass353.07
IUPAC NameN-[[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]propan-1-amine
SMILESCCCNCC1Cc2cc(F)cc(-c3c(Cl)cccc3Cl)c2O1
InChIInChI=1S/C18H18Cl2FNO/c1-2-6-22-10-13-8-11-7-12(21)9-14(18(11)23-13)17-15(19)4-3-5-16(17)20/h3-5,7,9,13,22H,2,6,8,10H2,1H3
InChIKeyOCIHNHCDAKUZPA-UHFFFAOYSA-N
XLogP5.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.25
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]propan-1-amine (CID 11268230) is N-[[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]propan-1-amine is CCCNCC1Cc2cc(F)cc(-c3c(Cl)cccc3Cl)c2O1.
What is the InChIKey of N-[[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]propan-1-amine?
The InChIKey is OCIHNHCDAKUZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2FNO/c1-2-6-22-10-13-8-11-7-12(21)9-14(18(11)23-13)17-15(19)4-3-5-16(17)20/h3-5,7,9,13,22H,2,6,8,10H2,1H3.
What are the key properties of N-[[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]propan-1-amine?
N-[[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]propan-1-amine has a molecular weight of 354.25 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 11268230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).