1-[(2S,3S)-3-(4-fluorophenyl)oxiran-2-yl]pentan-1-ol

C13H17FO2 — CID 122208201

IUPAC1-[(2S,3S)-3-(4-fluorophenyl)oxiran-2-yl]pentan-1-ol
SMILESCCCCC(O)[C@@H]1O[C@H]1c1ccc(F)cc1
InChIInChI=1S/C13H17FO2/c1-2-3-4-11(15)13-12(16-13)9-5-7-10(14)8-6-9/h5-8,11-13,15H,2-4H2,1H3/t11?,12-,13-/m0/s1
InChIKeyKDPVDEMKDVVTLX-SPOOISQMSA-N
MW224.27 g/mol
LogP2.82
Rot. Bonds5

About 1-[(2S,3S)-3-(4-fluorophenyl)oxiran-2-yl]pentan-1-ol

1-[(2S,3S)-3-(4-fluorophenyl)oxiran-2-yl]pentan-1-ol (PubChem CID 122208201) has the molecular formula C13H17FO2 and a molecular weight of 224.27 g/mol. Its IUPAC name is 1-[(2S,3S)-3-(4-fluorophenyl)oxiran-2-yl]pentan-1-ol.

Molecular Properties

Compound Name1-[(2S,3S)-3-(4-fluorophenyl)oxiran-2-yl]pentan-1-ol
PubChem CID122208201
Molecular FormulaC13H17FO2
Molecular Weight224.27 g/mol
Exact Mass224.12
IUPAC Name1-[(2S,3S)-3-(4-fluorophenyl)oxiran-2-yl]pentan-1-ol
SMILESCCCCC(O)[C@@H]1O[C@H]1c1ccc(F)cc1
InChIInChI=1S/C13H17FO2/c1-2-3-4-11(15)13-12(16-13)9-5-7-10(14)8-6-9/h5-8,11-13,15H,2-4H2,1H3/t11?,12-,13-/m0/s1
InChIKeyKDPVDEMKDVVTLX-SPOOISQMSA-N
XLogP2.82
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-phenyloxiran-2-yl)pentan-1-ol
CID 12642701
(1S)-1-[(2S,3S)-3-(4-fluorophenyl)oxiran-2-yl]ethanol
CID 132564473
1-fluoro-4-octan-4-ylbenzene
CID 70993007
1-(4-fluorophenyl)dodecan-1-ol
CID 65426373
2-(4-fluorophenyl)-N-methylhexan-1-amine
CID 79442456
1-[(2S,3S)-3-methyloxiran-2-yl]heptan-1-ol
CID 101093236
[(2S,3R)-3-(4-fluorophenyl)oxiran-2-yl]methanol
CID 119084986
N-[(4-fluorophenyl)methyl]octan-4-amine
CID 114138071
2-(4-fluorophenyl)hexan-1-amine
CID 79442321
1-(1-bromohexan-2-yl)-4-fluorobenzene
CID 79435039
1-[(2R,3S)-2-phenyloxetan-3-yl]hexan-1-ol
CID 15259342
(1R,3R)-3-methyl-1-[(2R,3R)-3-phenyloxiran-2-yl]pent-4-en-1-ol
CID 46863006

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-3-(4-fluorophenyl)oxiran-2-yl]pentan-1-ol?
The IUPAC name of 1-[(2S,3S)-3-(4-fluorophenyl)oxiran-2-yl]pentan-1-ol (CID 122208201) is 1-[(2S,3S)-3-(4-fluorophenyl)oxiran-2-yl]pentan-1-ol.
What is the SMILES notation for 1-[(2S,3S)-3-(4-fluorophenyl)oxiran-2-yl]pentan-1-ol?
The canonical SMILES for 1-[(2S,3S)-3-(4-fluorophenyl)oxiran-2-yl]pentan-1-ol is CCCCC(O)[C@@H]1O[C@H]1c1ccc(F)cc1.
What is the InChIKey of 1-[(2S,3S)-3-(4-fluorophenyl)oxiran-2-yl]pentan-1-ol?
The InChIKey is KDPVDEMKDVVTLX-SPOOISQMSA-N. The full InChI is InChI=1S/C13H17FO2/c1-2-3-4-11(15)13-12(16-13)9-5-7-10(14)8-6-9/h5-8,11-13,15H,2-4H2,1H3/t11?,12-,13-/m0/s1.
What are the key properties of 1-[(2S,3S)-3-(4-fluorophenyl)oxiran-2-yl]pentan-1-ol?
1-[(2S,3S)-3-(4-fluorophenyl)oxiran-2-yl]pentan-1-ol has a molecular weight of 224.27 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-3-(4-fluorophenyl)oxiran-2-yl]pentan-1-ol is sourced from PubChem (CID 122208201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).