(3aS,6aR)-5-[(3,4-difluorophenyl)methyl]-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid

C18H22F5NO4 — CID 127023321

IUPAC(3aS,6aR)-5-[(3,4-difluorophenyl)methyl]-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESCCOC[C@]12COC[C@H]1CN(Cc1ccc(F)c(F)c1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21F2NO2.C2HF3O2/c1-2-20-10-16-9-19(7-13(16)8-21-11-16)6-12-3-4-14(17)15(18)5-12;3-2(4,5)1(6)7/h3-5,13H,2,6-11H2,1H3;(H,6,7)/t13-,16-;/m1./s1
InChIKeyYMIDCPBCKZTSFL-OALZAMAHSA-N
MW411.37 g/mol
LogP3.08
Rot. Bonds5

About (3aS,6aR)-5-[(3,4-difluorophenyl)methyl]-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid

(3aS,6aR)-5-[(3,4-difluorophenyl)methyl]-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 127023321) has the molecular formula C18H22F5NO4 and a molecular weight of 411.37 g/mol. Its IUPAC name is (3aS,6aR)-5-[(3,4-difluorophenyl)methyl]-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,6aR)-5-[(3,4-difluorophenyl)methyl]-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID127023321
Molecular FormulaC18H22F5NO4
Molecular Weight411.37 g/mol
Exact Mass411.15
IUPAC Name(3aS,6aR)-5-[(3,4-difluorophenyl)methyl]-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESCCOC[C@]12COC[C@H]1CN(Cc1ccc(F)c(F)c1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21F2NO2.C2HF3O2/c1-2-20-10-16-9-19(7-13(16)8-21-11-16)6-12-3-4-14(17)15(18)5-12;3-2(4,5)1(6)7/h3-5,13H,2,6-11H2,1H3;(H,6,7)/t13-,16-;/m1./s1
InChIKeyYMIDCPBCKZTSFL-OALZAMAHSA-N
XLogP3.08
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[(3,4-difluorophenyl)methyl]-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,6aR)-5-[(3,4-difluorophenyl)methyl]-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid (CID 127023321) is (3aS,6aR)-5-[(3,4-difluorophenyl)methyl]-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,6aR)-5-[(3,4-difluorophenyl)methyl]-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,6aR)-5-[(3,4-difluorophenyl)methyl]-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid is CCOC[C@]12COC[C@H]1CN(Cc1ccc(F)c(F)c1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,6aR)-5-[(3,4-difluorophenyl)methyl]-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is YMIDCPBCKZTSFL-OALZAMAHSA-N. The full InChI is InChI=1S/C16H21F2NO2.C2HF3O2/c1-2-20-10-16-9-19(7-13(16)8-21-11-16)6-12-3-4-14(17)15(18)5-12;3-2(4,5)1(6)7/h3-5,13H,2,6-11H2,1H3;(H,6,7)/t13-,16-;/m1./s1.
What are the key properties of (3aS,6aR)-5-[(3,4-difluorophenyl)methyl]-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
(3aS,6aR)-5-[(3,4-difluorophenyl)methyl]-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 411.37 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[(3,4-difluorophenyl)methyl]-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).