(4R)-2-(3-bromo-5-fluoro-2-pyridinyl)-4-butyl-4-methyl-5H-1,3-oxazole

C13H16BrFN2O — CID 155435047

IUPAC(4R)-2-(3-bromo-5-fluoro-2-pyridinyl)-4-butyl-4-methyl-5H-1,3-oxazole
SMILESCCCC[C@]1(C)COC(c2ncc(F)cc2Br)=N1
InChIInChI=1S/C13H16BrFN2O/c1-3-4-5-13(2)8-18-12(17-13)11-10(14)6-9(15)7-16-11/h6-7H,3-5,8H2,1-2H3/t13-/m1/s1
InChIKeyVZFCEPKVYXLVFD-CYBMUJFWSA-N
MW315.19 g/mol
LogP3.71
Rot. Bonds4

About (4R)-2-(3-bromo-5-fluoro-2-pyridinyl)-4-butyl-4-methyl-5H-1,3-oxazole

(4R)-2-(3-bromo-5-fluoro-2-pyridinyl)-4-butyl-4-methyl-5H-1,3-oxazole (PubChem CID 155435047) has the molecular formula C13H16BrFN2O and a molecular weight of 315.19 g/mol. Its IUPAC name is (4R)-2-(3-bromo-5-fluoro-2-pyridinyl)-4-butyl-4-methyl-5H-1,3-oxazole.

Molecular Properties

Compound Name(4R)-2-(3-bromo-5-fluoro-2-pyridinyl)-4-butyl-4-methyl-5H-1,3-oxazole
PubChem CID155435047
Molecular FormulaC13H16BrFN2O
Molecular Weight315.19 g/mol
Exact Mass314.04
IUPAC Name(4R)-2-(3-bromo-5-fluoro-2-pyridinyl)-4-butyl-4-methyl-5H-1,3-oxazole
SMILESCCCC[C@]1(C)COC(c2ncc(F)cc2Br)=N1
InChIInChI=1S/C13H16BrFN2O/c1-3-4-5-13(2)8-18-12(17-13)11-10(14)6-9(15)7-16-11/h6-7H,3-5,8H2,1-2H3/t13-/m1/s1
InChIKeyVZFCEPKVYXLVFD-CYBMUJFWSA-N
XLogP3.71
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Bromo-2-(methoxymethyl)pyridine
CID 58355080
(S)-4-tert-Butyl-2-(2-pyridyl)oxazoline
CID 14337774
Pyridine, 2-(4,5-dihydro-4,4-dimethyl-2-oxazolyl)-
CID 3724387
5-Bromo-2-(methoxymethyl)pyridine
CID 54044357
2-(5-Bromo-3-fluoropyridin-2-yl)propan-2-ol
CID 67295046
3-Bromo-5,7-dihydrofuro[3,4-b]pyridine
CID 82397541
(S)-4-Isobutyl-2-(pyridin-2-yl)-4,5-dihydrooxazole
CID 10976589
(S)-4-Isopropyl-2-(pyridin-2-yl)-4,5-dihydrooxazole
CID 10987065
(S)-4-Methyl-2-(5-(trifluoromethyl)pyridin-2-yl)-4,5-dihydrooxazole
CID 154725601
2-(4,5-Dihydro-4,4-dimethyl-2-oxazolyl)-5-(trifluoromethyl)pyridine
CID 162396709
Pyridine, 2-[4,5-dihydro-4-(1-methylethyl)-2-oxazolyl]-, (S)-
CID 11052446
2-[(4R)-4,5-Dihydro-4-(1-methylethyl)-2-oxazolyl]pyridine
CID 11824195

Frequently Asked Questions

What is the IUPAC name of (4R)-2-(3-bromo-5-fluoro-2-pyridinyl)-4-butyl-4-methyl-5H-1,3-oxazole?
The IUPAC name of (4R)-2-(3-bromo-5-fluoro-2-pyridinyl)-4-butyl-4-methyl-5H-1,3-oxazole (CID 155435047) is (4R)-2-(3-bromo-5-fluoro-2-pyridinyl)-4-butyl-4-methyl-5H-1,3-oxazole.
What is the SMILES notation for (4R)-2-(3-bromo-5-fluoro-2-pyridinyl)-4-butyl-4-methyl-5H-1,3-oxazole?
The canonical SMILES for (4R)-2-(3-bromo-5-fluoro-2-pyridinyl)-4-butyl-4-methyl-5H-1,3-oxazole is CCCC[C@]1(C)COC(c2ncc(F)cc2Br)=N1.
What is the InChIKey of (4R)-2-(3-bromo-5-fluoro-2-pyridinyl)-4-butyl-4-methyl-5H-1,3-oxazole?
The InChIKey is VZFCEPKVYXLVFD-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H16BrFN2O/c1-3-4-5-13(2)8-18-12(17-13)11-10(14)6-9(15)7-16-11/h6-7H,3-5,8H2,1-2H3/t13-/m1/s1.
What are the key properties of (4R)-2-(3-bromo-5-fluoro-2-pyridinyl)-4-butyl-4-methyl-5H-1,3-oxazole?
(4R)-2-(3-bromo-5-fluoro-2-pyridinyl)-4-butyl-4-methyl-5H-1,3-oxazole has a molecular weight of 315.19 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(3-bromo-5-fluoro-2-pyridinyl)-4-butyl-4-methyl-5H-1,3-oxazole is sourced from PubChem (CID 155435047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).