methyl 2-[(1S)-1-aminoethyl]-3,5-dichloro-1-benzofuran-7-carboxylate;2,2,2-trifluoroacetic acid

C14H12Cl2F3NO5 — CID 175764926

IUPACmethyl 2-[(1S)-1-aminoethyl]-3,5-dichloro-1-benzofuran-7-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1cc(Cl)cc2c(Cl)c([C@H](C)N)oc12.O=C(O)C(F)(F)F
InChIInChI=1S/C12H11Cl2NO3.C2HF3O2/c1-5(15)10-9(14)7-3-6(13)4-8(11(7)18-10)12(16)17-2;3-2(4,5)1(6)7/h3-5H,15H2,1-2H3;(H,6,7)/t5-;/m0./s1
InChIKeySSVOLSBQIKIGJK-JEDNCBNOSA-N
MW402.15 g/mol
LogP4.18
Rot. Bonds2

About methyl 2-[(1S)-1-aminoethyl]-3,5-dichloro-1-benzofuran-7-carboxylate;2,2,2-trifluoroacetic acid

methyl 2-[(1S)-1-aminoethyl]-3,5-dichloro-1-benzofuran-7-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 175764926) has the molecular formula C14H12Cl2F3NO5 and a molecular weight of 402.15 g/mol. Its IUPAC name is methyl 2-[(1S)-1-aminoethyl]-3,5-dichloro-1-benzofuran-7-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 2-[(1S)-1-aminoethyl]-3,5-dichloro-1-benzofuran-7-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID175764926
Molecular FormulaC14H12Cl2F3NO5
Molecular Weight402.15 g/mol
Exact Mass401.00
IUPAC Namemethyl 2-[(1S)-1-aminoethyl]-3,5-dichloro-1-benzofuran-7-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1cc(Cl)cc2c(Cl)c([C@H](C)N)oc12.O=C(O)C(F)(F)F
InChIInChI=1S/C12H11Cl2NO3.C2HF3O2/c1-5(15)10-9(14)7-3-6(13)4-8(11(7)18-10)12(16)17-2;3-2(4,5)1(6)7/h3-5H,15H2,1-2H3;(H,6,7)/t5-;/m0./s1
InChIKeySSVOLSBQIKIGJK-JEDNCBNOSA-N
XLogP4.18
TPSA102.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.15
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-1-aminoethyl]-3,5-dichloro-1-benzofuran-7-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 2-[(1S)-1-aminoethyl]-3,5-dichloro-1-benzofuran-7-carboxylate;2,2,2-trifluoroacetic acid (CID 175764926) is methyl 2-[(1S)-1-aminoethyl]-3,5-dichloro-1-benzofuran-7-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 2-[(1S)-1-aminoethyl]-3,5-dichloro-1-benzofuran-7-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 2-[(1S)-1-aminoethyl]-3,5-dichloro-1-benzofuran-7-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)c1cc(Cl)cc2c(Cl)c([C@H](C)N)oc12.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 2-[(1S)-1-aminoethyl]-3,5-dichloro-1-benzofuran-7-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is SSVOLSBQIKIGJK-JEDNCBNOSA-N. The full InChI is InChI=1S/C12H11Cl2NO3.C2HF3O2/c1-5(15)10-9(14)7-3-6(13)4-8(11(7)18-10)12(16)17-2;3-2(4,5)1(6)7/h3-5H,15H2,1-2H3;(H,6,7)/t5-;/m0./s1.
What are the key properties of methyl 2-[(1S)-1-aminoethyl]-3,5-dichloro-1-benzofuran-7-carboxylate;2,2,2-trifluoroacetic acid?
methyl 2-[(1S)-1-aminoethyl]-3,5-dichloro-1-benzofuran-7-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 402.15 g/mol, XLogP of 4.18, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S)-1-aminoethyl]-3,5-dichloro-1-benzofuran-7-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175764926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).