(2S)-7-(2,6-dichlorophenyl)-2-ethyl-5-fluoro-2,3-dihydro-1-benzofuran;[(2R)-7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine;hydrochloride

C31H26Cl5F2NO2 — CID 158978054

IUPAC(2S)-7-(2,6-dichlorophenyl)-2-ethyl-5-fluoro-2,3-dihydro-1-benzofuran;[(2R)-7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine;hydrochloride
SMILESCC[C@H]1Cc2cc(F)cc(-c3c(Cl)cccc3Cl)c2O1.Cl.NC[C@H]1Cc2cc(F)cc(-c3c(Cl)cccc3Cl)c2O1
InChIInChI=1S/C16H13Cl2FO.C15H12Cl2FNO.ClH/c1-2-11-7-9-6-10(19)8-12(16(9)20-11)15-13(17)4-3-5-14(15)18;16-12-2-1-3-13(17)14(12)11-6-9(18)4-8-5-10(7-19)20-15(8)11;/h3-6,8,11H,2,7H2,1H3;1-4,6,10H,5,7,19H2;1H/t11-;10-;/m01./s1
InChIKeyHNGGUUFTGRWIGF-IEMFIYMASA-N
MW659.82 g/mol
LogP10.00
Rot. Bonds4

About (2S)-7-(2,6-dichlorophenyl)-2-ethyl-5-fluoro-2,3-dihydro-1-benzofuran;[(2R)-7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine;hydrochloride

(2S)-7-(2,6-dichlorophenyl)-2-ethyl-5-fluoro-2,3-dihydro-1-benzofuran;[(2R)-7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine;hydrochloride (PubChem CID 158978054) has the molecular formula C31H26Cl5F2NO2 and a molecular weight of 659.82 g/mol. Its IUPAC name is (2S)-7-(2,6-dichlorophenyl)-2-ethyl-5-fluoro-2,3-dihydro-1-benzofuran;[(2R)-7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name(2S)-7-(2,6-dichlorophenyl)-2-ethyl-5-fluoro-2,3-dihydro-1-benzofuran;[(2R)-7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine;hydrochloride
PubChem CID158978054
Molecular FormulaC31H26Cl5F2NO2
Molecular Weight659.82 g/mol
Exact Mass657.04
IUPAC Name(2S)-7-(2,6-dichlorophenyl)-2-ethyl-5-fluoro-2,3-dihydro-1-benzofuran;[(2R)-7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine;hydrochloride
SMILESCC[C@H]1Cc2cc(F)cc(-c3c(Cl)cccc3Cl)c2O1.Cl.NC[C@H]1Cc2cc(F)cc(-c3c(Cl)cccc3Cl)c2O1
InChIInChI=1S/C16H13Cl2FO.C15H12Cl2FNO.ClH/c1-2-11-7-9-6-10(19)8-12(16(9)20-11)15-13(17)4-3-5-14(15)18;16-12-2-1-3-13(17)14(12)11-6-9(18)4-8-5-10(7-19)20-15(8)11;/h3-6,8,11H,2,7H2,1H3;1-4,6,10H,5,7,19H2;1H/t11-;10-;/m01./s1
InChIKeyHNGGUUFTGRWIGF-IEMFIYMASA-N
XLogP10.00
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.82
LogP ≤ 510.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-7-(2,6-dichlorophenyl)-2-ethyl-5-fluoro-2,3-dihydro-1-benzofuran;[(2R)-7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine;hydrochloride with MolForge

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Related Compounds

[7-(2,6-dimethylphenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 11448636
[(2R)-7-(2,6-difluorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine;hydrochloride
CID 141153986
1-[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-N-methylmethanamine;hydrochloride
CID 141132350
[(2R)-7-(2,6-dichlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 129364398
[7-(2,4-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 11404165
[(2S)-5-chloro-7-(2,6-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 129384142
[(2R)-7-chloro-8-(2-chlorophenyl)-3,4-dihydro-2H-chromen-2-yl]methanamine;[(2R)-7-chloro-8-(2-methylphenyl)-3,4-dihydro-2H-chromen-2-yl]methanamine;[(2R)-8-(4-chloro-2-methylphenyl)-7-fluoro-3,4-dihydro-2H-chromen-2-yl]methanamine;[(2R)-8-(2-chlorophenyl)-7-fluoro-3,4-dihydro-2H-chromen-2-yl]methanamine;(2S)-9-(2,6-dichlorophenyl)-2-ethyl-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepine;[(2R)-9-(2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]methanamine
CID 158450506
[(2R)-8-(3-chloro-2-fluorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methanamine;methane
CID 161344275
[(3S)-5-(2-chloro-6-fluorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 58733950
[(2S)-5-fluoro-7-(furan-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 129385663
[(2R)-7-(2-chlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 11964054
[(2S)-8-(2-chloro-6-fluorophenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine
CID 68550001

Frequently Asked Questions

What is the IUPAC name of (2S)-7-(2,6-dichlorophenyl)-2-ethyl-5-fluoro-2,3-dihydro-1-benzofuran;[(2R)-7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine;hydrochloride?
The IUPAC name of (2S)-7-(2,6-dichlorophenyl)-2-ethyl-5-fluoro-2,3-dihydro-1-benzofuran;[(2R)-7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine;hydrochloride (CID 158978054) is (2S)-7-(2,6-dichlorophenyl)-2-ethyl-5-fluoro-2,3-dihydro-1-benzofuran;[(2R)-7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine;hydrochloride.
What is the SMILES notation for (2S)-7-(2,6-dichlorophenyl)-2-ethyl-5-fluoro-2,3-dihydro-1-benzofuran;[(2R)-7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine;hydrochloride?
The canonical SMILES for (2S)-7-(2,6-dichlorophenyl)-2-ethyl-5-fluoro-2,3-dihydro-1-benzofuran;[(2R)-7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine;hydrochloride is CC[C@H]1Cc2cc(F)cc(-c3c(Cl)cccc3Cl)c2O1.Cl.NC[C@H]1Cc2cc(F)cc(-c3c(Cl)cccc3Cl)c2O1.
What is the InChIKey of (2S)-7-(2,6-dichlorophenyl)-2-ethyl-5-fluoro-2,3-dihydro-1-benzofuran;[(2R)-7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine;hydrochloride?
The InChIKey is HNGGUUFTGRWIGF-IEMFIYMASA-N. The full InChI is InChI=1S/C16H13Cl2FO.C15H12Cl2FNO.ClH/c1-2-11-7-9-6-10(19)8-12(16(9)20-11)15-13(17)4-3-5-14(15)18;16-12-2-1-3-13(17)14(12)11-6-9(18)4-8-5-10(7-19)20-15(8)11;/h3-6,8,11H,2,7H2,1H3;1-4,6,10H,5,7,19H2;1H/t11-;10-;/m01./s1.
What are the key properties of (2S)-7-(2,6-dichlorophenyl)-2-ethyl-5-fluoro-2,3-dihydro-1-benzofuran;[(2R)-7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine;hydrochloride?
(2S)-7-(2,6-dichlorophenyl)-2-ethyl-5-fluoro-2,3-dihydro-1-benzofuran;[(2R)-7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine;hydrochloride has a molecular weight of 659.82 g/mol, XLogP of 10.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-(2,6-dichlorophenyl)-2-ethyl-5-fluoro-2,3-dihydro-1-benzofuran;[(2R)-7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine;hydrochloride is sourced from PubChem (CID 158978054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).