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

C14H16F3NO — CID 162402336

IUPAC(4S)-4-tert-butyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole
SMILESCC(C)(C)[C@H]1COC(c2ccc(C(F)(F)F)cc2)=N1
InChIInChI=1S/C14H16F3NO/c1-13(2,3)11-8-19-12(18-11)9-4-6-10(7-5-9)14(15,16)17/h4-7,11H,8H2,1-3H3/t11-/m1/s1
InChIKeyDLUJSKFWRSCEDG-LLVKDONJSA-N
MW271.28 g/mol
LogP3.90
Rot. Bonds1

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

(4S)-4-tert-butyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole (PubChem CID 162402336) has the molecular formula C14H16F3NO and a molecular weight of 271.28 g/mol. Its IUPAC name is (4S)-4-tert-butyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-4-tert-butyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole
PubChem CID162402336
Molecular FormulaC14H16F3NO
Molecular Weight271.28 g/mol
Exact Mass271.12
IUPAC Name(4S)-4-tert-butyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole
SMILESCC(C)(C)[C@H]1COC(c2ccc(C(F)(F)F)cc2)=N1
InChIInChI=1S/C14H16F3NO/c1-13(2,3)11-8-19-12(18-11)9-4-6-10(7-5-9)14(15,16)17/h4-7,11H,8H2,1-3H3/t11-/m1/s1
InChIKeyDLUJSKFWRSCEDG-LLVKDONJSA-N
XLogP3.90
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-tert-butyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-4-tert-butyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole (CID 162402336) is (4S)-4-tert-butyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-4-tert-butyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-4-tert-butyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole is CC(C)(C)[C@H]1COC(c2ccc(C(F)(F)F)cc2)=N1.
What is the InChIKey of (4S)-4-tert-butyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is DLUJSKFWRSCEDG-LLVKDONJSA-N. The full InChI is InChI=1S/C14H16F3NO/c1-13(2,3)11-8-19-12(18-11)9-4-6-10(7-5-9)14(15,16)17/h4-7,11H,8H2,1-3H3/t11-/m1/s1.
What are the key properties of (4S)-4-tert-butyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole?
(4S)-4-tert-butyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 271.28 g/mol, XLogP of 3.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-tert-butyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 162402336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).