3-bromo-5-[(2R,3S)-3-(2,5-difluorophenyl)-3-methyloxiran-2-yl]pyridine

C14H10BrF2NO — CID 86673434

IUPAC3-bromo-5-[(2R,3S)-3-(2,5-difluorophenyl)-3-methyloxiran-2-yl]pyridine
SMILESC[C@@]1(c2cc(F)ccc2F)O[C@@H]1c1cncc(Br)c1
InChIInChI=1S/C14H10BrF2NO/c1-14(11-5-10(16)2-3-12(11)17)13(19-14)8-4-9(15)7-18-6-8/h2-7,13H,1H3/t13-,14+/m1/s1
InChIKeyBYWQPRFQFAVVEY-KGLIPLIRSA-N
MW326.14 g/mol
LogP4.11
Rot. Bonds2

About 3-bromo-5-[(2R,3S)-3-(2,5-difluorophenyl)-3-methyloxiran-2-yl]pyridine

3-bromo-5-[(2R,3S)-3-(2,5-difluorophenyl)-3-methyloxiran-2-yl]pyridine (PubChem CID 86673434) has the molecular formula C14H10BrF2NO and a molecular weight of 326.14 g/mol. Its IUPAC name is 3-bromo-5-[(2R,3S)-3-(2,5-difluorophenyl)-3-methyloxiran-2-yl]pyridine.

Molecular Properties

Compound Name3-bromo-5-[(2R,3S)-3-(2,5-difluorophenyl)-3-methyloxiran-2-yl]pyridine
PubChem CID86673434
Molecular FormulaC14H10BrF2NO
Molecular Weight326.14 g/mol
Exact Mass324.99
IUPAC Name3-bromo-5-[(2R,3S)-3-(2,5-difluorophenyl)-3-methyloxiran-2-yl]pyridine
SMILESC[C@@]1(c2cc(F)ccc2F)O[C@@H]1c1cncc(Br)c1
InChIInChI=1S/C14H10BrF2NO/c1-14(11-5-10(16)2-3-12(11)17)13(19-14)8-4-9(15)7-18-6-8/h2-7,13H,1H3/t13-,14+/m1/s1
InChIKeyBYWQPRFQFAVVEY-KGLIPLIRSA-N
XLogP4.11
TPSA25.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.14
LogP ≤ 54.11
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

3-Bromo-5-(((4-phenylpiperidin-4-yl)methoxy)methyl)pyridine
CID 24800925
3-Bromo-5-[(1-methyl-4-phenylpiperidin-4-yl)methoxymethyl]pyridine
CID 71541371
5-Bromo-2-((2-(2,4-difluorophenyl)oxiran-2-yl)difluoromethyl)pyridine
CID 10666332
3-(4-Bromooxan-2-yl)pyridine
CID 121553071
2-(2-Pyridyldifluoromethyl)-2-(2,4-difluorophenyl)oxirane
CID 10850521
3-Bromo-5-(2-methyloxetan-2-yl)pyridine
CID 137963840
(2-Bromo-3-pyridinyl)-(3,4-difluorophenyl)methanol
CID 135084483
4-(2,2,2-Trifluoro-1-methoxy-1-phenylethyl)pyridine
CID 154715913
4-(5-bromo-2-fluorophenyl)-2-(5-chloro-3-pyridinyl)-4-methyl-5H-1,3-oxazole
CID 154720157
3-(2-Phenyl-2-oxiranyl)pyridine
CID 12092426
4-(2-Phenyloxiran-2-yl)pyridine
CID 83392689
3-[[4-(2-Bromophenyl)phenyl]methoxymethyl]pyridine
CID 3066127

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(2R,3S)-3-(2,5-difluorophenyl)-3-methyloxiran-2-yl]pyridine?
The IUPAC name of 3-bromo-5-[(2R,3S)-3-(2,5-difluorophenyl)-3-methyloxiran-2-yl]pyridine (CID 86673434) is 3-bromo-5-[(2R,3S)-3-(2,5-difluorophenyl)-3-methyloxiran-2-yl]pyridine.
What is the SMILES notation for 3-bromo-5-[(2R,3S)-3-(2,5-difluorophenyl)-3-methyloxiran-2-yl]pyridine?
The canonical SMILES for 3-bromo-5-[(2R,3S)-3-(2,5-difluorophenyl)-3-methyloxiran-2-yl]pyridine is C[C@@]1(c2cc(F)ccc2F)O[C@@H]1c1cncc(Br)c1.
What is the InChIKey of 3-bromo-5-[(2R,3S)-3-(2,5-difluorophenyl)-3-methyloxiran-2-yl]pyridine?
The InChIKey is BYWQPRFQFAVVEY-KGLIPLIRSA-N. The full InChI is InChI=1S/C14H10BrF2NO/c1-14(11-5-10(16)2-3-12(11)17)13(19-14)8-4-9(15)7-18-6-8/h2-7,13H,1H3/t13-,14+/m1/s1.
What are the key properties of 3-bromo-5-[(2R,3S)-3-(2,5-difluorophenyl)-3-methyloxiran-2-yl]pyridine?
3-bromo-5-[(2R,3S)-3-(2,5-difluorophenyl)-3-methyloxiran-2-yl]pyridine has a molecular weight of 326.14 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(2R,3S)-3-(2,5-difluorophenyl)-3-methyloxiran-2-yl]pyridine is sourced from PubChem (CID 86673434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).