(4S)-4-tert-butyl-2-[5-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-oxazole

C13H15F3N2O — CID 71712916

IUPAC(4S)-4-tert-butyl-2-[5-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-oxazole
SMILESCC(C)(C)[C@H]1COC(c2ccc(C(F)(F)F)cn2)=N1
InChIInChI=1S/C13H15F3N2O/c1-12(2,3)10-7-19-11(18-10)9-5-4-8(6-17-9)13(14,15)16/h4-6,10H,7H2,1-3H3/t10-/m1/s1
InChIKeyAATATIAROAAKIN-SNVBAGLBSA-N
MW272.27 g/mol
LogP3.29
Rot. Bonds1

About (4S)-4-tert-butyl-2-[5-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-oxazole

(4S)-4-tert-butyl-2-[5-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-oxazole (PubChem CID 71712916) has the molecular formula C13H15F3N2O and a molecular weight of 272.27 g/mol. Its IUPAC name is (4S)-4-tert-butyl-2-[5-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-4-tert-butyl-2-[5-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-oxazole
PubChem CID71712916
Molecular FormulaC13H15F3N2O
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC Name(4S)-4-tert-butyl-2-[5-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-oxazole
SMILESCC(C)(C)[C@H]1COC(c2ccc(C(F)(F)F)cn2)=N1
InChIInChI=1S/C13H15F3N2O/c1-12(2,3)10-7-19-11(18-10)9-5-4-8(6-17-9)13(14,15)16/h4-6,10H,7H2,1-3H3/t10-/m1/s1
InChIKeyAATATIAROAAKIN-SNVBAGLBSA-N
XLogP3.29
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Doxylamine
CID 3162
2-Pyridinemethanol, 2-acetate
CID 13881
Methyl Picolinimidate
CID 152260
Propionic acid, 2,2-dimethyl-, 2-pyridylmethyl ester
CID 198257
3-(4,5-Dihydro-4,4-dimethyl-1,3-oxazol-2-yl)-4-methylpyridine
CID 2796523
2-(Methoxymethyl)pyridine
CID 253220
(S)-4-tert-Butyl-2-(2-pyridyl)oxazoline
CID 14337774
(5-Phenyl-2-pyridin-2-yl-4,5-dihydro-1,3-oxazol-4-yl)methanol
CID 3241242
2-[[4-(4-Fluorophenyl)-1-methylpiperidin-4-yl]methoxymethyl]-4-(trifluoromethyl)pyridine
CID 71541376
5-[5-(Trifluoromethyl)-2-pyridyl]-1,3,4-oxadiazole-2-thiol
CID 2746571
R-Doxylamine
CID 6852255
Pyridine, 4-(4,5-dihydro-2-oxazolyl)-
CID 576251

Frequently Asked Questions

What is the IUPAC name of (4S)-4-tert-butyl-2-[5-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-4-tert-butyl-2-[5-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-oxazole (CID 71712916) is (4S)-4-tert-butyl-2-[5-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-4-tert-butyl-2-[5-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-4-tert-butyl-2-[5-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-oxazole is CC(C)(C)[C@H]1COC(c2ccc(C(F)(F)F)cn2)=N1.
What is the InChIKey of (4S)-4-tert-butyl-2-[5-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is AATATIAROAAKIN-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H15F3N2O/c1-12(2,3)10-7-19-11(18-10)9-5-4-8(6-17-9)13(14,15)16/h4-6,10H,7H2,1-3H3/t10-/m1/s1.
What are the key properties of (4S)-4-tert-butyl-2-[5-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-oxazole?
(4S)-4-tert-butyl-2-[5-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 272.27 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-tert-butyl-2-[5-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 71712916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).