(2S)-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]oxirane

C9H5F5O2 — CID 101432995

IUPAC(2S)-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]oxirane
SMILESFc1c(F)c(F)c(OC[C@@H]2CO2)c(F)c1F
InChIInChI=1S/C9H5F5O2/c10-4-5(11)7(13)9(8(14)6(4)12)16-2-3-1-15-3/h3H,1-2H2/t3-/m0/s1
InChIKeyIDVGYFOWVXBGOT-VKHMYHEASA-N
MW240.13 g/mol
LogP2.16
Rot. Bonds3

About (2S)-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]oxirane

(2S)-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]oxirane (PubChem CID 101432995) has the molecular formula C9H5F5O2 and a molecular weight of 240.13 g/mol. Its IUPAC name is (2S)-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]oxirane.

Molecular Properties

Compound Name(2S)-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]oxirane
PubChem CID101432995
Molecular FormulaC9H5F5O2
Molecular Weight240.13 g/mol
Exact Mass240.02
IUPAC Name(2S)-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]oxirane
SMILESFc1c(F)c(F)c(OC[C@@H]2CO2)c(F)c1F
InChIInChI=1S/C9H5F5O2/c10-4-5(11)7(13)9(8(14)6(4)12)16-2-3-1-15-3/h3H,1-2H2/t3-/m0/s1
InChIKeyIDVGYFOWVXBGOT-VKHMYHEASA-N
XLogP2.16
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.13
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[[2,3,5,6-tetrabromo-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 57190292
(2S)-2-[[2-[2,3,5,6-tetrafluoro-4-[2-[[(2R)-oxiran-2-yl]methoxy]phenoxy]phenoxy]phenoxy]methyl]oxirane
CID 2308866
2-[(2,4,5-trifluoro-6-iodo-3-methylphenoxy)methyl]oxirane
CID 88635335
2-[(2,3,4,5,6-pentabromophenoxy)methyl]oxirane
CID 71364739
(2R)-2-[(2,6-dimethylphenoxy)methyl]oxirane
CID 7127515
2,4,6-tris[[(2S)-oxiran-2-yl]methoxy]-1,3,5-triazine
CID 90471145
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
(2S)-2-[(4-fluoro-3-methylphenoxy)methyl]oxirane
CID 130493263
N-[3,5-difluoro-4-(oxiran-2-ylmethoxy)phenyl]acetamide
CID 539751
2-[[4-[4-(oxiran-2-ylmethoxy)-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methyl]oxirane
CID 87443194
2-[[4-[2-[3,5-diethyl-4-(oxiran-2-ylmethoxy)phenyl]ethyl]-2,6-diethylphenoxy]methyl]oxirane
CID 87442207
CID 23069443
CID 23069443

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]oxirane?
The IUPAC name of (2S)-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]oxirane (CID 101432995) is (2S)-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]oxirane.
What is the SMILES notation for (2S)-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]oxirane?
The canonical SMILES for (2S)-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]oxirane is Fc1c(F)c(F)c(OC[C@@H]2CO2)c(F)c1F.
What is the InChIKey of (2S)-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]oxirane?
The InChIKey is IDVGYFOWVXBGOT-VKHMYHEASA-N. The full InChI is InChI=1S/C9H5F5O2/c10-4-5(11)7(13)9(8(14)6(4)12)16-2-3-1-15-3/h3H,1-2H2/t3-/m0/s1.
What are the key properties of (2S)-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]oxirane?
(2S)-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]oxirane has a molecular weight of 240.13 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]oxirane is sourced from PubChem (CID 101432995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).