(3aS,7aR)-5-[(2-fluorophenyl)methyl]-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid

C18H23F4NO4 — CID 127021921

IUPAC(3aS,7aR)-5-[(2-fluorophenyl)methyl]-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCOC[C@@]12CCO[C@@H]1CCN(Cc1ccccc1F)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22FNO2.C2HF3O2/c1-19-12-16-7-9-20-15(16)6-8-18(11-16)10-13-4-2-3-5-14(13)17;3-2(4,5)1(6)7/h2-5,15H,6-12H2,1H3;(H,6,7)/t15-,16+;/m1./s1
InChIKeyMWPZXOWLPCIGMH-RCPFAERMSA-N
MW393.38 g/mol
LogP3.09
Rot. Bonds4

About (3aS,7aR)-5-[(2-fluorophenyl)methyl]-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid

(3aS,7aR)-5-[(2-fluorophenyl)methyl]-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 127021921) has the molecular formula C18H23F4NO4 and a molecular weight of 393.38 g/mol. Its IUPAC name is (3aS,7aR)-5-[(2-fluorophenyl)methyl]-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,7aR)-5-[(2-fluorophenyl)methyl]-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID127021921
Molecular FormulaC18H23F4NO4
Molecular Weight393.38 g/mol
Exact Mass393.16
IUPAC Name(3aS,7aR)-5-[(2-fluorophenyl)methyl]-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCOC[C@@]12CCO[C@@H]1CCN(Cc1ccccc1F)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22FNO2.C2HF3O2/c1-19-12-16-7-9-20-15(16)6-8-18(11-16)10-13-4-2-3-5-14(13)17;3-2(4,5)1(6)7/h2-5,15H,6-12H2,1H3;(H,6,7)/t15-,16+;/m1./s1
InChIKeyMWPZXOWLPCIGMH-RCPFAERMSA-N
XLogP3.09
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,7aR)-5-[(2-fluorophenyl)methyl]-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-5-[(2-fluorophenyl)methyl]-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,7aR)-5-[(2-fluorophenyl)methyl]-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid (CID 127021921) is (3aS,7aR)-5-[(2-fluorophenyl)methyl]-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,7aR)-5-[(2-fluorophenyl)methyl]-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,7aR)-5-[(2-fluorophenyl)methyl]-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid is COC[C@@]12CCO[C@@H]1CCN(Cc1ccccc1F)C2.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,7aR)-5-[(2-fluorophenyl)methyl]-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is MWPZXOWLPCIGMH-RCPFAERMSA-N. The full InChI is InChI=1S/C16H22FNO2.C2HF3O2/c1-19-12-16-7-9-20-15(16)6-8-18(11-16)10-13-4-2-3-5-14(13)17;3-2(4,5)1(6)7/h2-5,15H,6-12H2,1H3;(H,6,7)/t15-,16+;/m1./s1.
What are the key properties of (3aS,7aR)-5-[(2-fluorophenyl)methyl]-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
(3aS,7aR)-5-[(2-fluorophenyl)methyl]-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 393.38 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-5-[(2-fluorophenyl)methyl]-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).