9-(3-fluorophenyl)-6,7,11,12-tetraoxa-9-azaspiro[4.7]dodecane

C13H16FNO4 — CID 138455259

IUPAC9-(3-fluorophenyl)-6,7,11,12-tetraoxa-9-azaspiro[4.7]dodecane
SMILESFc1cccc(N2COOC3(CCCC3)OOC2)c1
InChIInChI=1S/C13H16FNO4/c14-11-4-3-5-12(8-11)15-9-16-18-13(19-17-10-15)6-1-2-7-13/h3-5,8H,1-2,6-7,9-10H2
InChIKeyCKZHLFSZXPHDMX-UHFFFAOYSA-N
MW269.27 g/mol
LogP2.73
Rot. Bonds1

About 9-(3-fluorophenyl)-6,7,11,12-tetraoxa-9-azaspiro[4.7]dodecane

9-(3-fluorophenyl)-6,7,11,12-tetraoxa-9-azaspiro[4.7]dodecane (PubChem CID 138455259) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is 9-(3-fluorophenyl)-6,7,11,12-tetraoxa-9-azaspiro[4.7]dodecane.

Molecular Properties

Compound Name9-(3-fluorophenyl)-6,7,11,12-tetraoxa-9-azaspiro[4.7]dodecane
PubChem CID138455259
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name9-(3-fluorophenyl)-6,7,11,12-tetraoxa-9-azaspiro[4.7]dodecane
SMILESFc1cccc(N2COOC3(CCCC3)OOC2)c1
InChIInChI=1S/C13H16FNO4/c14-11-4-3-5-12(8-11)15-9-16-18-13(19-17-10-15)6-1-2-7-13/h3-5,8H,1-2,6-7,9-10H2
InChIKeyCKZHLFSZXPHDMX-UHFFFAOYSA-N
XLogP2.73
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

10-(4-Fluorophenyl)-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane
CID 138455265
11-(4-Fluorophenyl)-8,9,13,14-tetraoxa-11-azaspiro[6.7]tetradecane
CID 138455276
9-(4-Fluorophenyl)-6,7,11,12-tetraoxa-9-azaspiro [4.7]dodecane
CID 138455257
10-(3-Fluorophenyl)-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane
CID 138455267
4-(4-Fluorophenyl)-1,2,6,7-tetraoxa-4-azaspiro[7.7]pentadecane
CID 139204678
(r)-2-Methyl-5-(prop-1-en-2-yl)-10-(4-fluorophenyl)-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridec-2-ene
CID 139600053
7-(4-Fluorophenyl)-3-hexyl-3-methyl-1,2,4,5,7-tetraoxazocane
CID 167530484
10-(2-Fluorophenyl)-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane
CID 142767126
9-(4-Chlorophenyl)-6,7,11,12-tetraoxa-9-azaspiro[4.7]dodecane
CID 138455258
9-(3-Chlorophenyl)-6,7,11,12-tetraoxa-9-azaspiro[4.7]dodecane
CID 138455260
cyclopentyl N-(4-fluorophenyl)-N-methylcarbamate
CID 112738833
cyclopentyl N-(2-fluorophenyl)-N-methylcarbamate
CID 112738834

Frequently Asked Questions

What is the IUPAC name of 9-(3-fluorophenyl)-6,7,11,12-tetraoxa-9-azaspiro[4.7]dodecane?
The IUPAC name of 9-(3-fluorophenyl)-6,7,11,12-tetraoxa-9-azaspiro[4.7]dodecane (CID 138455259) is 9-(3-fluorophenyl)-6,7,11,12-tetraoxa-9-azaspiro[4.7]dodecane.
What is the SMILES notation for 9-(3-fluorophenyl)-6,7,11,12-tetraoxa-9-azaspiro[4.7]dodecane?
The canonical SMILES for 9-(3-fluorophenyl)-6,7,11,12-tetraoxa-9-azaspiro[4.7]dodecane is Fc1cccc(N2COOC3(CCCC3)OOC2)c1.
What is the InChIKey of 9-(3-fluorophenyl)-6,7,11,12-tetraoxa-9-azaspiro[4.7]dodecane?
The InChIKey is CKZHLFSZXPHDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4/c14-11-4-3-5-12(8-11)15-9-16-18-13(19-17-10-15)6-1-2-7-13/h3-5,8H,1-2,6-7,9-10H2.
What are the key properties of 9-(3-fluorophenyl)-6,7,11,12-tetraoxa-9-azaspiro[4.7]dodecane?
9-(3-fluorophenyl)-6,7,11,12-tetraoxa-9-azaspiro[4.7]dodecane has a molecular weight of 269.27 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-fluorophenyl)-6,7,11,12-tetraoxa-9-azaspiro[4.7]dodecane is sourced from PubChem (CID 138455259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).