(5S)-5-methyl-2-[(1S)-2,2,2-trifluoro-1-methoxy-1-phenylethyl]-4,5-dihydro-1,3-oxazole

C13H14F3NO2 — CID 10540177

IUPAC(5S)-5-methyl-2-[(1S)-2,2,2-trifluoro-1-methoxy-1-phenylethyl]-4,5-dihydro-1,3-oxazole
SMILESCO[C@](C1=NC[C@H](C)O1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H14F3NO2/c1-9-8-17-11(19-9)12(18-2,13(14,15)16)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3/t9-,12-/m0/s1
InChIKeyACKFGHNDCYZQET-CABZTGNLSA-N
MW273.25 g/mol
LogP2.91
Rot. Bonds3

About (5S)-5-methyl-2-[(1S)-2,2,2-trifluoro-1-methoxy-1-phenylethyl]-4,5-dihydro-1,3-oxazole

(5S)-5-methyl-2-[(1S)-2,2,2-trifluoro-1-methoxy-1-phenylethyl]-4,5-dihydro-1,3-oxazole (PubChem CID 10540177) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is (5S)-5-methyl-2-[(1S)-2,2,2-trifluoro-1-methoxy-1-phenylethyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(5S)-5-methyl-2-[(1S)-2,2,2-trifluoro-1-methoxy-1-phenylethyl]-4,5-dihydro-1,3-oxazole
PubChem CID10540177
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Name(5S)-5-methyl-2-[(1S)-2,2,2-trifluoro-1-methoxy-1-phenylethyl]-4,5-dihydro-1,3-oxazole
SMILESCO[C@](C1=NC[C@H](C)O1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H14F3NO2/c1-9-8-17-11(19-9)12(18-2,13(14,15)16)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3/t9-,12-/m0/s1
InChIKeyACKFGHNDCYZQET-CABZTGNLSA-N
XLogP2.91
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,5-Dihydro-2-[3-(trifluoromethyl)phenyl]-oxazole
CID 67984069
Mls002667700
CID 244135
2-(2,6-Difluorophenyl)-2-oxazoline
CID 11426186
(5R)-5-(fluoromethyl)-5-methyl-2-phenyl-4H-1,3-oxazole
CID 89647479
trans-4,5-Dihydro-4-methyl-5-phenyl-2-trifluoro-methyloxazole
CID 129708533
trans-4,5-Dihydro-4-methyl-5-phenyl-2-trifluoromethyl-oxazole
CID 129708552
4-Methoxy-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole
CID 132530331
2-(4-Fluorophenyl)-4-methoxy-4,5-dihydro-1,3-oxazole
CID 132530333
2-(4-Fluorophenyl)-5-(2,2,2-trifluoroethyl)-4,5-dihydro-1,3-oxazole
CID 134938641
2-(3,4-Difluorophenyl)-5-(2,2,2-trifluoroethyl)-4,5-dihydro-1,3-oxazole
CID 134938645
5-(Fluoromethyl)-2-phenyl-4,5-dihydro-1,3-oxazole
CID 138964377
5-(Fluoromethyl)-2-(4-fluorophenyl)-4,5-dihydro-1,3-oxazole
CID 138964378

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-2-[(1S)-2,2,2-trifluoro-1-methoxy-1-phenylethyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of (5S)-5-methyl-2-[(1S)-2,2,2-trifluoro-1-methoxy-1-phenylethyl]-4,5-dihydro-1,3-oxazole (CID 10540177) is (5S)-5-methyl-2-[(1S)-2,2,2-trifluoro-1-methoxy-1-phenylethyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (5S)-5-methyl-2-[(1S)-2,2,2-trifluoro-1-methoxy-1-phenylethyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (5S)-5-methyl-2-[(1S)-2,2,2-trifluoro-1-methoxy-1-phenylethyl]-4,5-dihydro-1,3-oxazole is CO[C@](C1=NC[C@H](C)O1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of (5S)-5-methyl-2-[(1S)-2,2,2-trifluoro-1-methoxy-1-phenylethyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is ACKFGHNDCYZQET-CABZTGNLSA-N. The full InChI is InChI=1S/C13H14F3NO2/c1-9-8-17-11(19-9)12(18-2,13(14,15)16)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3/t9-,12-/m0/s1.
What are the key properties of (5S)-5-methyl-2-[(1S)-2,2,2-trifluoro-1-methoxy-1-phenylethyl]-4,5-dihydro-1,3-oxazole?
(5S)-5-methyl-2-[(1S)-2,2,2-trifluoro-1-methoxy-1-phenylethyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 273.25 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-2-[(1S)-2,2,2-trifluoro-1-methoxy-1-phenylethyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 10540177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).