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

C13H14F3NO — CID 164674678

IUPAC(4S)-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole
SMILESCC(C)[C@H]1COC(c2ccc(C(F)(F)F)cc2)=N1
InChIInChI=1S/C13H14F3NO/c1-8(2)11-7-18-12(17-11)9-3-5-10(6-4-9)13(14,15)16/h3-6,8,11H,7H2,1-2H3/t11-/m1/s1
InChIKeyIHLHMKASYQZJES-LLVKDONJSA-N
MW257.25 g/mol
LogP3.51
Rot. Bonds2

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

(4S)-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole (PubChem CID 164674678) has the molecular formula C13H14F3NO and a molecular weight of 257.25 g/mol. Its IUPAC name is (4S)-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole
PubChem CID164674678
Molecular FormulaC13H14F3NO
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Name(4S)-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole
SMILESCC(C)[C@H]1COC(c2ccc(C(F)(F)F)cc2)=N1
InChIInChI=1S/C13H14F3NO/c1-8(2)11-7-18-12(17-11)9-3-5-10(6-4-9)13(14,15)16/h3-6,8,11H,7H2,1-2H3/t11-/m1/s1
InChIKeyIHLHMKASYQZJES-LLVKDONJSA-N
XLogP3.51
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole (CID 164674678) is (4S)-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole is CC(C)[C@H]1COC(c2ccc(C(F)(F)F)cc2)=N1.
What is the InChIKey of (4S)-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is IHLHMKASYQZJES-LLVKDONJSA-N. The full InChI is InChI=1S/C13H14F3NO/c1-8(2)11-7-18-12(17-11)9-3-5-10(6-4-9)13(14,15)16/h3-6,8,11H,7H2,1-2H3/t11-/m1/s1.
What are the key properties of (4S)-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole?
(4S)-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 257.25 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 164674678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).