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

C18H18Cl2FNO — CID 11221952

IUPACN-[[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]propan-2-amine
SMILESCC(C)NCC1Cc2cc(F)cc(-c3c(Cl)cccc3Cl)c2O1
InChIInChI=1S/C18H18Cl2FNO/c1-10(2)22-9-13-7-11-6-12(21)8-14(18(11)23-13)17-15(19)4-3-5-16(17)20/h3-6,8,10,13,22H,7,9H2,1-2H3
InChIKeyCHASDPKXBDBYNP-UHFFFAOYSA-N
MW354.25 g/mol
LogP5.10
Rot. Bonds4

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

N-[[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]propan-2-amine (PubChem CID 11221952) 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-2-amine.

Molecular Properties

Compound NameN-[[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]propan-2-amine
PubChem CID11221952
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-2-amine
SMILESCC(C)NCC1Cc2cc(F)cc(-c3c(Cl)cccc3Cl)c2O1
InChIInChI=1S/C18H18Cl2FNO/c1-10(2)22-9-13-7-11-6-12(21)8-14(18(11)23-13)17-15(19)4-3-5-16(17)20/h3-6,8,10,13,22H,7,9H2,1-2H3
InChIKeyCHASDPKXBDBYNP-UHFFFAOYSA-N
XLogP5.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

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

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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-2-amine?
The IUPAC name of N-[[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]propan-2-amine (CID 11221952) is N-[[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]propan-2-amine is CC(C)NCC1Cc2cc(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-2-amine?
The InChIKey is CHASDPKXBDBYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2FNO/c1-10(2)22-9-13-7-11-6-12(21)8-14(18(11)23-13)17-15(19)4-3-5-16(17)20/h3-6,8,10,13,22H,7,9H2,1-2H3.
What are the key properties of N-[[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]propan-2-amine?
N-[[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]propan-2-amine has a molecular weight of 354.25 g/mol, XLogP of 5.10, 4 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-2-amine is sourced from PubChem (CID 11221952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).