(2R)-2-[[(1R)-1-[2-bromo-3-(difluoromethoxy)phenyl]ethoxy]methyl]oxirane

C12H13BrF2O3 — CID 58572534

IUPAC(2R)-2-[[(1R)-1-[2-bromo-3-(difluoromethoxy)phenyl]ethoxy]methyl]oxirane
SMILESC[C@@H](OC[C@H]1CO1)c1cccc(OC(F)F)c1Br
InChIInChI=1S/C12H13BrF2O3/c1-7(16-5-8-6-17-8)9-3-2-4-10(11(9)13)18-12(14)15/h2-4,7-8,12H,5-6H2,1H3/t7-,8+/m1/s1
InChIKeyUOMYTXSIEVVBFY-SFYZADRCSA-N
MW323.13 g/mol
LogP3.53
Rot. Bonds6

About (2R)-2-[[(1R)-1-[2-bromo-3-(difluoromethoxy)phenyl]ethoxy]methyl]oxirane

(2R)-2-[[(1R)-1-[2-bromo-3-(difluoromethoxy)phenyl]ethoxy]methyl]oxirane (PubChem CID 58572534) has the molecular formula C12H13BrF2O3 and a molecular weight of 323.13 g/mol. Its IUPAC name is (2R)-2-[[(1R)-1-[2-bromo-3-(difluoromethoxy)phenyl]ethoxy]methyl]oxirane.

Molecular Properties

Compound Name(2R)-2-[[(1R)-1-[2-bromo-3-(difluoromethoxy)phenyl]ethoxy]methyl]oxirane
PubChem CID58572534
Molecular FormulaC12H13BrF2O3
Molecular Weight323.13 g/mol
Exact Mass322.00
IUPAC Name(2R)-2-[[(1R)-1-[2-bromo-3-(difluoromethoxy)phenyl]ethoxy]methyl]oxirane
SMILESC[C@@H](OC[C@H]1CO1)c1cccc(OC(F)F)c1Br
InChIInChI=1S/C12H13BrF2O3/c1-7(16-5-8-6-17-8)9-3-2-4-10(11(9)13)18-12(14)15/h2-4,7-8,12H,5-6H2,1H3/t7-,8+/m1/s1
InChIKeyUOMYTXSIEVVBFY-SFYZADRCSA-N
XLogP3.53
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.13
LogP ≤ 53.53
H-Bond Donors ≤ 50
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-[[(1R)-1-(2-bromo-3-chlorophenyl)ethoxy]methyl]oxirane
CID 58572701
2-[1-(2-methoxyphenyl)ethoxymethyl]oxirane
CID 22382426
(2R)-2-[[(1S)-1-(2-methoxyphenyl)ethoxy]methyl]oxirane
CID 97180222
(2R)-2-[[(1R)-1-(2-bromo-3-fluoro-4-methylphenyl)ethoxy]methyl]oxirane
CID 58572447
2-methyl-3-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenol
CID 89046389
(2S)-2-[[(1S)-1-(2-chlorophenyl)ethoxy]methyl]oxirane
CID 97180205
(2R)-2-[1-(2-iodophenyl)ethoxymethyl]oxirane
CID 58662610
2-[[(1R)-1-(2-bromo-3-methoxyphenyl)butoxy]methyl]oxirane
CID 58572465
(2R)-2-[1-(6-bromo-2,3-difluorophenyl)ethoxymethyl]oxirane
CID 58572556
2-[[(1R)-1-(2-bromo-3-methylphenyl)butoxy]methyl]oxirane
CID 58572474
2-[[2-[1-[2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane
CID 22904212
(2R)-2-[[(1R)-1-[2-(3,4-dimethylphenyl)phenyl]ethoxy]methyl]oxirane
CID 89232851

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1R)-1-[2-bromo-3-(difluoromethoxy)phenyl]ethoxy]methyl]oxirane?
The IUPAC name of (2R)-2-[[(1R)-1-[2-bromo-3-(difluoromethoxy)phenyl]ethoxy]methyl]oxirane (CID 58572534) is (2R)-2-[[(1R)-1-[2-bromo-3-(difluoromethoxy)phenyl]ethoxy]methyl]oxirane.
What is the SMILES notation for (2R)-2-[[(1R)-1-[2-bromo-3-(difluoromethoxy)phenyl]ethoxy]methyl]oxirane?
The canonical SMILES for (2R)-2-[[(1R)-1-[2-bromo-3-(difluoromethoxy)phenyl]ethoxy]methyl]oxirane is C[C@@H](OC[C@H]1CO1)c1cccc(OC(F)F)c1Br.
What is the InChIKey of (2R)-2-[[(1R)-1-[2-bromo-3-(difluoromethoxy)phenyl]ethoxy]methyl]oxirane?
The InChIKey is UOMYTXSIEVVBFY-SFYZADRCSA-N. The full InChI is InChI=1S/C12H13BrF2O3/c1-7(16-5-8-6-17-8)9-3-2-4-10(11(9)13)18-12(14)15/h2-4,7-8,12H,5-6H2,1H3/t7-,8+/m1/s1.
What are the key properties of (2R)-2-[[(1R)-1-[2-bromo-3-(difluoromethoxy)phenyl]ethoxy]methyl]oxirane?
(2R)-2-[[(1R)-1-[2-bromo-3-(difluoromethoxy)phenyl]ethoxy]methyl]oxirane has a molecular weight of 323.13 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1R)-1-[2-bromo-3-(difluoromethoxy)phenyl]ethoxy]methyl]oxirane is sourced from PubChem (CID 58572534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).