(R)-[(2R,3R)-3-(5-bromo-2-fluorophenyl)oxiran-2-yl]-(4-methylphenyl)methanol

C16H14BrFO2 — CID 138977712

IUPAC(R)-[(2R,3R)-3-(5-bromo-2-fluorophenyl)oxiran-2-yl]-(4-methylphenyl)methanol
SMILESCc1ccc([C@@H](O)[C@H]2O[C@@H]2c2cc(Br)ccc2F)cc1
InChIInChI=1S/C16H14BrFO2/c1-9-2-4-10(5-3-9)14(19)16-15(20-16)12-8-11(17)6-7-13(12)18/h2-8,14-16,19H,1H3/t14-,15-,16-/m1/s1
InChIKeySCCBDSGJEBTFBY-BZUAXINKSA-N
MW337.19 g/mol
LogP4.07
Rot. Bonds3

About (R)-[(2R,3R)-3-(5-bromo-2-fluorophenyl)oxiran-2-yl]-(4-methylphenyl)methanol

(R)-[(2R,3R)-3-(5-bromo-2-fluorophenyl)oxiran-2-yl]-(4-methylphenyl)methanol (PubChem CID 138977712) has the molecular formula C16H14BrFO2 and a molecular weight of 337.19 g/mol. Its IUPAC name is (R)-[(2R,3R)-3-(5-bromo-2-fluorophenyl)oxiran-2-yl]-(4-methylphenyl)methanol.

Molecular Properties

Compound Name(R)-[(2R,3R)-3-(5-bromo-2-fluorophenyl)oxiran-2-yl]-(4-methylphenyl)methanol
PubChem CID138977712
Molecular FormulaC16H14BrFO2
Molecular Weight337.19 g/mol
Exact Mass336.02
IUPAC Name(R)-[(2R,3R)-3-(5-bromo-2-fluorophenyl)oxiran-2-yl]-(4-methylphenyl)methanol
SMILESCc1ccc([C@@H](O)[C@H]2O[C@@H]2c2cc(Br)ccc2F)cc1
InChIInChI=1S/C16H14BrFO2/c1-9-2-4-10(5-3-9)14(19)16-15(20-16)12-8-11(17)6-7-13(12)18/h2-8,14-16,19H,1H3/t14-,15-,16-/m1/s1
InChIKeySCCBDSGJEBTFBY-BZUAXINKSA-N
XLogP4.07
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.19
LogP ≤ 54.07
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

(2S,3R,4R,5S,6R)-2-(3-bromophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58786146
(2R,3S,5R)-5-(5-bromo-2,4-difluoro-phenyl)-2-(hydroxymethyl)tetrahydrofuran-3-ol
CID 502238
(2R,3S,5S)-5-(5-bromo-2,4-difluoro-phenyl)-2-(hydroxymethyl)tetrahydrofuran-3-ol
CID 502251
US8815951, Epoxide Hydrolase Inhibitor 7
CID 86766824
(1S,2S,3S)-1-(3-bromophenyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol
CID 102071269
[5-Bromo-4-(1,1-difluoroethyl)-2-fluorophenyl]-phenylmethanol
CID 138965301
[(R)-[(2S,3R)-3-(5-bromo-2-fluorophenyl)oxiran-2-yl]-(4-methylphenyl)methoxy]-tert-butyl-dimethylsilane
CID 138977710
(E,1S)-3-(5-bromo-2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-ol
CID 138977711
1,2-Bis(3-bromo-4-fluorophenyl)ethane-1,2-diol
CID 139237911
(R)-(3-bromophenyl)-[(2R)-oxiran-2-yl]methanol
CID 135058699
(1S)-1-phenyl-1-[(2R,3S)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]ethanol
CID 10852293
[3-(2-Bromophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methanol
CID 21653978

Frequently Asked Questions

What is the IUPAC name of (R)-[(2R,3R)-3-(5-bromo-2-fluorophenyl)oxiran-2-yl]-(4-methylphenyl)methanol?
The IUPAC name of (R)-[(2R,3R)-3-(5-bromo-2-fluorophenyl)oxiran-2-yl]-(4-methylphenyl)methanol (CID 138977712) is (R)-[(2R,3R)-3-(5-bromo-2-fluorophenyl)oxiran-2-yl]-(4-methylphenyl)methanol.
What is the SMILES notation for (R)-[(2R,3R)-3-(5-bromo-2-fluorophenyl)oxiran-2-yl]-(4-methylphenyl)methanol?
The canonical SMILES for (R)-[(2R,3R)-3-(5-bromo-2-fluorophenyl)oxiran-2-yl]-(4-methylphenyl)methanol is Cc1ccc([C@@H](O)[C@H]2O[C@@H]2c2cc(Br)ccc2F)cc1.
What is the InChIKey of (R)-[(2R,3R)-3-(5-bromo-2-fluorophenyl)oxiran-2-yl]-(4-methylphenyl)methanol?
The InChIKey is SCCBDSGJEBTFBY-BZUAXINKSA-N. The full InChI is InChI=1S/C16H14BrFO2/c1-9-2-4-10(5-3-9)14(19)16-15(20-16)12-8-11(17)6-7-13(12)18/h2-8,14-16,19H,1H3/t14-,15-,16-/m1/s1.
What are the key properties of (R)-[(2R,3R)-3-(5-bromo-2-fluorophenyl)oxiran-2-yl]-(4-methylphenyl)methanol?
(R)-[(2R,3R)-3-(5-bromo-2-fluorophenyl)oxiran-2-yl]-(4-methylphenyl)methanol has a molecular weight of 337.19 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[(2R,3R)-3-(5-bromo-2-fluorophenyl)oxiran-2-yl]-(4-methylphenyl)methanol is sourced from PubChem (CID 138977712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).