[3,3-diethoxy-1-fluoro-2-(phenylmethoxymethyl)cyclobutyl]methanol

C17H25FO4 — CID 67878928

IUPAC[3,3-diethoxy-1-fluoro-2-(phenylmethoxymethyl)cyclobutyl]methanol
SMILESCCOC1(OCC)CC(F)(CO)C1COCc1ccccc1
InChIInChI=1S/C17H25FO4/c1-3-21-17(22-4-2)12-16(18,13-19)15(17)11-20-10-14-8-6-5-7-9-14/h5-9,15,19H,3-4,10-13H2,1-2H3
InChIKeyFSSZHXOLTRRJPZ-UHFFFAOYSA-N
MW312.38 g/mol
LogP2.69
Rot. Bonds9

About [3,3-diethoxy-1-fluoro-2-(phenylmethoxymethyl)cyclobutyl]methanol

[3,3-diethoxy-1-fluoro-2-(phenylmethoxymethyl)cyclobutyl]methanol (PubChem CID 67878928) has the molecular formula C17H25FO4 and a molecular weight of 312.38 g/mol. Its IUPAC name is [3,3-diethoxy-1-fluoro-2-(phenylmethoxymethyl)cyclobutyl]methanol.

Molecular Properties

Compound Name[3,3-diethoxy-1-fluoro-2-(phenylmethoxymethyl)cyclobutyl]methanol
PubChem CID67878928
Molecular FormulaC17H25FO4
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC Name[3,3-diethoxy-1-fluoro-2-(phenylmethoxymethyl)cyclobutyl]methanol
SMILESCCOC1(OCC)CC(F)(CO)C1COCc1ccccc1
InChIInChI=1S/C17H25FO4/c1-3-21-17(22-4-2)12-16(18,13-19)15(17)11-20-10-14-8-6-5-7-9-14/h5-9,15,19H,3-4,10-13H2,1-2H3
InChIKeyFSSZHXOLTRRJPZ-UHFFFAOYSA-N
XLogP2.69
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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[(1S,2R,4S)-3,3-diethoxy-2-fluoro-4-(phenylmethoxymethyl)cyclobutyl]methoxymethylbenzene
CID 67751523
[(2S,3R,4S,5R,6R)-2-ethoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
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4-fluoro-2-(phenylmethoxymethyl)oxolane-3,4-diol
CID 142669372
ethane;phenylmethoxymethylbenzene
CID 90943549
[(1R,2S)-2-(aminomethyl)-2-propylcyclopropyl]methanol;[(1S,2R)-2-(phenylmethoxymethyl)-1-propylcyclopropyl]methanamine
CID 159667984
diethyl (2R)-2-(phenylmethoxymethyl)cyclopropane-1,1-dicarboxylate
CID 10946695
[4-(phenylmethoxymethyl)cyclohexyl]methoxymethylbenzene
CID 100982245
4-(phenylmethoxymethyl)cyclopentane-1,2-diol
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CID 11470338

Frequently Asked Questions

What is the IUPAC name of [3,3-diethoxy-1-fluoro-2-(phenylmethoxymethyl)cyclobutyl]methanol?
The IUPAC name of [3,3-diethoxy-1-fluoro-2-(phenylmethoxymethyl)cyclobutyl]methanol (CID 67878928) is [3,3-diethoxy-1-fluoro-2-(phenylmethoxymethyl)cyclobutyl]methanol.
What is the SMILES notation for [3,3-diethoxy-1-fluoro-2-(phenylmethoxymethyl)cyclobutyl]methanol?
The canonical SMILES for [3,3-diethoxy-1-fluoro-2-(phenylmethoxymethyl)cyclobutyl]methanol is CCOC1(OCC)CC(F)(CO)C1COCc1ccccc1.
What is the InChIKey of [3,3-diethoxy-1-fluoro-2-(phenylmethoxymethyl)cyclobutyl]methanol?
The InChIKey is FSSZHXOLTRRJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FO4/c1-3-21-17(22-4-2)12-16(18,13-19)15(17)11-20-10-14-8-6-5-7-9-14/h5-9,15,19H,3-4,10-13H2,1-2H3.
What are the key properties of [3,3-diethoxy-1-fluoro-2-(phenylmethoxymethyl)cyclobutyl]methanol?
[3,3-diethoxy-1-fluoro-2-(phenylmethoxymethyl)cyclobutyl]methanol has a molecular weight of 312.38 g/mol, XLogP of 2.69, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-diethoxy-1-fluoro-2-(phenylmethoxymethyl)cyclobutyl]methanol is sourced from PubChem (CID 67878928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).