(2R)-2-[(4-fluorophenoxy)methyl]-4-[(2S)-oxiran-2-yl]butan-1-ol

C13H17FO3 — CID 129389369

IUPAC(2R)-2-[(4-fluorophenoxy)methyl]-4-[(2S)-oxiran-2-yl]butan-1-ol
SMILESOC[C@@H](CC[C@H]1CO1)COc1ccc(F)cc1
InChIInChI=1S/C13H17FO3/c14-11-2-5-12(6-3-11)16-8-10(7-15)1-4-13-9-17-13/h2-3,5-6,10,13,15H,1,4,7-9H2/t10-,13+/m1/s1
InChIKeyJFFODZPOCQTQPG-MFKMUULPSA-N
MW240.27 g/mol
LogP1.99
Rot. Bonds7

About (2R)-2-[(4-fluorophenoxy)methyl]-4-[(2S)-oxiran-2-yl]butan-1-ol

(2R)-2-[(4-fluorophenoxy)methyl]-4-[(2S)-oxiran-2-yl]butan-1-ol (PubChem CID 129389369) has the molecular formula C13H17FO3 and a molecular weight of 240.27 g/mol. Its IUPAC name is (2R)-2-[(4-fluorophenoxy)methyl]-4-[(2S)-oxiran-2-yl]butan-1-ol.

Molecular Properties

Compound Name(2R)-2-[(4-fluorophenoxy)methyl]-4-[(2S)-oxiran-2-yl]butan-1-ol
PubChem CID129389369
Molecular FormulaC13H17FO3
Molecular Weight240.27 g/mol
Exact Mass240.12
IUPAC Name(2R)-2-[(4-fluorophenoxy)methyl]-4-[(2S)-oxiran-2-yl]butan-1-ol
SMILESOC[C@@H](CC[C@H]1CO1)COc1ccc(F)cc1
InChIInChI=1S/C13H17FO3/c14-11-2-5-12(6-3-11)16-8-10(7-15)1-4-13-9-17-13/h2-3,5-6,10,13,15H,1,4,7-9H2/t10-,13+/m1/s1
InChIKeyJFFODZPOCQTQPG-MFKMUULPSA-N
XLogP1.99
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[2-(4-fluorophenoxy)ethyl]-4-[(2S)-oxiran-2-yl]butan-1-ol
CID 129388869
2-[(4-fluorophenoxy)methyl]-4,4-dimethylpentan-1-ol
CID 117241976
1,3-bis(4-fluorophenoxy)propan-2-ol
CID 109412822
1,3-bis[4-(oxiran-2-ylmethoxy)phenoxy]propan-2-ol
CID 59079287
2-[[4-(trifluoromethyl)phenoxy]methyl]butane-1,4-diol
CID 117236902
2-[[4-(hydroxymethyl)phenoxy]methyl]propane-1,3-diol
CID 175332290
4-methoxy-2-[(4-methylphenoxy)methyl]butan-1-ol
CID 117236908
1,3-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]propan-2-ol
CID 54276038
1-(4-fluorophenoxy)-4-methylpentan-2-ol
CID 117241745
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
3-(4-fluorophenoxy)-1-[2-(hydroxymethyl)morpholin-4-yl]propan-1-one
CID 81209418
2-[[4-[2,3-difluoro-4-[4-(oxiran-2-ylmethoxymethoxy)phenyl]phenyl]phenoxy]methoxymethyl]oxirane
CID 59790615

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-fluorophenoxy)methyl]-4-[(2S)-oxiran-2-yl]butan-1-ol?
The IUPAC name of (2R)-2-[(4-fluorophenoxy)methyl]-4-[(2S)-oxiran-2-yl]butan-1-ol (CID 129389369) is (2R)-2-[(4-fluorophenoxy)methyl]-4-[(2S)-oxiran-2-yl]butan-1-ol.
What is the SMILES notation for (2R)-2-[(4-fluorophenoxy)methyl]-4-[(2S)-oxiran-2-yl]butan-1-ol?
The canonical SMILES for (2R)-2-[(4-fluorophenoxy)methyl]-4-[(2S)-oxiran-2-yl]butan-1-ol is OC[C@@H](CC[C@H]1CO1)COc1ccc(F)cc1.
What is the InChIKey of (2R)-2-[(4-fluorophenoxy)methyl]-4-[(2S)-oxiran-2-yl]butan-1-ol?
The InChIKey is JFFODZPOCQTQPG-MFKMUULPSA-N. The full InChI is InChI=1S/C13H17FO3/c14-11-2-5-12(6-3-11)16-8-10(7-15)1-4-13-9-17-13/h2-3,5-6,10,13,15H,1,4,7-9H2/t10-,13+/m1/s1.
What are the key properties of (2R)-2-[(4-fluorophenoxy)methyl]-4-[(2S)-oxiran-2-yl]butan-1-ol?
(2R)-2-[(4-fluorophenoxy)methyl]-4-[(2S)-oxiran-2-yl]butan-1-ol has a molecular weight of 240.27 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-fluorophenoxy)methyl]-4-[(2S)-oxiran-2-yl]butan-1-ol is sourced from PubChem (CID 129389369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).