1-[3-methyl-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one

C14H14F3NO2 — CID 123364785

IUPAC1-[3-methyl-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESCc1cc(C2OC(=O)N3CCCC23)cc(C(F)(F)F)c1
InChIInChI=1S/C14H14F3NO2/c1-8-5-9(7-10(6-8)14(15,16)17)12-11-3-2-4-18(11)13(19)20-12/h5-7,11-12H,2-4H2,1H3
InChIKeyDTTZRGOZCDTFTR-UHFFFAOYSA-N
MW285.26 g/mol
LogP3.67
Rot. Bonds1

About 1-[3-methyl-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one

1-[3-methyl-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (PubChem CID 123364785) has the molecular formula C14H14F3NO2 and a molecular weight of 285.26 g/mol. Its IUPAC name is 1-[3-methyl-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one.

Molecular Properties

Compound Name1-[3-methyl-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
PubChem CID123364785
Molecular FormulaC14H14F3NO2
Molecular Weight285.26 g/mol
Exact Mass285.10
IUPAC Name1-[3-methyl-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESCc1cc(C2OC(=O)N3CCCC23)cc(C(F)(F)F)c1
InChIInChI=1S/C14H14F3NO2/c1-8-5-9(7-10(6-8)14(15,16)17)12-11-3-2-4-18(11)13(19)20-12/h5-7,11-12H,2-4H2,1H3
InChIKeyDTTZRGOZCDTFTR-UHFFFAOYSA-N
XLogP3.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The IUPAC name of 1-[3-methyl-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (CID 123364785) is 1-[3-methyl-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one.
What is the SMILES notation for 1-[3-methyl-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The canonical SMILES for 1-[3-methyl-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is Cc1cc(C2OC(=O)N3CCCC23)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-methyl-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The InChIKey is DTTZRGOZCDTFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO2/c1-8-5-9(7-10(6-8)14(15,16)17)12-11-3-2-4-18(11)13(19)20-12/h5-7,11-12H,2-4H2,1H3.
What are the key properties of 1-[3-methyl-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
1-[3-methyl-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one has a molecular weight of 285.26 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is sourced from PubChem (CID 123364785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).