8-[(2-fluorophenyl)methyl]-3-methoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C18H23F4NO4 — CID 118743844

IUPAC8-[(2-fluorophenyl)methyl]-3-methoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOC1COC2(CCN(Cc3ccccc3F)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22FNO2.C2HF3O2/c1-19-14-10-16(20-12-14)6-8-18(9-7-16)11-13-4-2-3-5-15(13)17;3-2(4,5)1(6)7/h2-5,14H,6-12H2,1H3;(H,6,7)
InChIKeyXVZHAPCIWLJOPW-UHFFFAOYSA-N
MW393.38 g/mol
LogP3.23
Rot. Bonds3

About 8-[(2-fluorophenyl)methyl]-3-methoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

8-[(2-fluorophenyl)methyl]-3-methoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 118743844) has the molecular formula C18H23F4NO4 and a molecular weight of 393.38 g/mol. Its IUPAC name is 8-[(2-fluorophenyl)methyl]-3-methoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-[(2-fluorophenyl)methyl]-3-methoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID118743844
Molecular FormulaC18H23F4NO4
Molecular Weight393.38 g/mol
Exact Mass393.16
IUPAC Name8-[(2-fluorophenyl)methyl]-3-methoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOC1COC2(CCN(Cc3ccccc3F)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22FNO2.C2HF3O2/c1-19-14-10-16(20-12-14)6-8-18(9-7-16)11-13-4-2-3-5-15(13)17;3-2(4,5)1(6)7/h2-5,14H,6-12H2,1H3;(H,6,7)
InChIKeyXVZHAPCIWLJOPW-UHFFFAOYSA-N
XLogP3.23
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[(2-fluorophenyl)methyl]-3-methoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-[(2-fluorophenyl)methyl]-3-methoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 118743844) is 8-[(2-fluorophenyl)methyl]-3-methoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-[(2-fluorophenyl)methyl]-3-methoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-[(2-fluorophenyl)methyl]-3-methoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is COC1COC2(CCN(Cc3ccccc3F)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(2-fluorophenyl)methyl]-3-methoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is XVZHAPCIWLJOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2.C2HF3O2/c1-19-14-10-16(20-12-14)6-8-18(9-7-16)11-13-4-2-3-5-15(13)17;3-2(4,5)1(6)7/h2-5,14H,6-12H2,1H3;(H,6,7).
What are the key properties of 8-[(2-fluorophenyl)methyl]-3-methoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
8-[(2-fluorophenyl)methyl]-3-methoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 393.38 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-fluorophenyl)methyl]-3-methoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).