(2S)-2-[(4-bromo-2-fluorophenoxy)methyl]oxirane

C9H8BrFO2 — CID 87657990

IUPAC(2S)-2-[(4-bromo-2-fluorophenoxy)methyl]oxirane
SMILESFc1cc(Br)ccc1OC[C@@H]1CO1
InChIInChI=1S/C9H8BrFO2/c10-6-1-2-9(8(11)3-6)13-5-7-4-12-7/h1-3,7H,4-5H2/t7-/m0/s1
InChIKeyGQGJOZRFBLNFIN-ZETCQYMHSA-N
MW247.06 g/mol
LogP2.37
Rot. Bonds3

About (2S)-2-[(4-bromo-2-fluorophenoxy)methyl]oxirane

(2S)-2-[(4-bromo-2-fluorophenoxy)methyl]oxirane (PubChem CID 87657990) has the molecular formula C9H8BrFO2 and a molecular weight of 247.06 g/mol. Its IUPAC name is (2S)-2-[(4-bromo-2-fluorophenoxy)methyl]oxirane.

Molecular Properties

Compound Name(2S)-2-[(4-bromo-2-fluorophenoxy)methyl]oxirane
PubChem CID87657990
Molecular FormulaC9H8BrFO2
Molecular Weight247.06 g/mol
Exact Mass245.97
IUPAC Name(2S)-2-[(4-bromo-2-fluorophenoxy)methyl]oxirane
SMILESFc1cc(Br)ccc1OC[C@@H]1CO1
InChIInChI=1S/C9H8BrFO2/c10-6-1-2-9(8(11)3-6)13-5-7-4-12-7/h1-3,7H,4-5H2/t7-/m0/s1
InChIKeyGQGJOZRFBLNFIN-ZETCQYMHSA-N
XLogP2.37
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.06
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(4-bromo-2-fluorophenyl)methoxymethyl]oxirane
CID 97180097
2-[(4-bromo-2-nitrophenoxy)methyl]oxirane
CID 65430510
(3S)-3-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine
CID 86321601
(2S)-2-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine
CID 102820104
2-[[2-bromo-4-(4-chlorophenyl)phenoxy]methyl]oxirane
CID 21396205
[5-[(5-bromo-2-fluorophenoxy)methyl]oxolan-2-yl]methanamine
CID 114676919
3-bromo-4-(oxiran-2-ylmethoxy)benzonitrile
CID 174906920
2-[(3,5-dibromophenoxy)methyl]oxirane
CID 101286971
O-[2-(4-bromo-2-fluorophenoxy)ethyl]hydroxylamine
CID 83396466
2-(4-bromo-2-fluorophenoxy)acetonitrile
CID 43084322
2-(4-bromo-2-fluorophenoxy)-1-cyclopropylethanone
CID 63904402
(2S)-2-[(2-bromo-5-methylphenoxy)methyl]oxirane
CID 142614118

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromo-2-fluorophenoxy)methyl]oxirane?
The IUPAC name of (2S)-2-[(4-bromo-2-fluorophenoxy)methyl]oxirane (CID 87657990) is (2S)-2-[(4-bromo-2-fluorophenoxy)methyl]oxirane.
What is the SMILES notation for (2S)-2-[(4-bromo-2-fluorophenoxy)methyl]oxirane?
The canonical SMILES for (2S)-2-[(4-bromo-2-fluorophenoxy)methyl]oxirane is Fc1cc(Br)ccc1OC[C@@H]1CO1.
What is the InChIKey of (2S)-2-[(4-bromo-2-fluorophenoxy)methyl]oxirane?
The InChIKey is GQGJOZRFBLNFIN-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H8BrFO2/c10-6-1-2-9(8(11)3-6)13-5-7-4-12-7/h1-3,7H,4-5H2/t7-/m0/s1.
What are the key properties of (2S)-2-[(4-bromo-2-fluorophenoxy)methyl]oxirane?
(2S)-2-[(4-bromo-2-fluorophenoxy)methyl]oxirane has a molecular weight of 247.06 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromo-2-fluorophenoxy)methyl]oxirane is sourced from PubChem (CID 87657990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).