(3S)-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]oxolan-2-one

C9H9F3N2O2 — CID 90215365

IUPAC(3S)-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]oxolan-2-one
SMILESCc1nc(C(F)(F)F)cn1[C@H]1CCOC1=O
InChIInChI=1S/C9H9F3N2O2/c1-5-13-7(9(10,11)12)4-14(5)6-2-3-16-8(6)15/h4,6H,2-3H2,1H3/t6-/m0/s1
InChIKeyDQNZVYIKUIFUEP-LURJTMIESA-N
MW234.18 g/mol
LogP1.70
Rot. Bonds1

About (3S)-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]oxolan-2-one

(3S)-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]oxolan-2-one (PubChem CID 90215365) has the molecular formula C9H9F3N2O2 and a molecular weight of 234.18 g/mol. Its IUPAC name is (3S)-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]oxolan-2-one.

Molecular Properties

Compound Name(3S)-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]oxolan-2-one
PubChem CID90215365
Molecular FormulaC9H9F3N2O2
Molecular Weight234.18 g/mol
Exact Mass234.06
IUPAC Name(3S)-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]oxolan-2-one
SMILESCc1nc(C(F)(F)F)cn1[C@H]1CCOC1=O
InChIInChI=1S/C9H9F3N2O2/c1-5-13-7(9(10,11)12)4-14(5)6-2-3-16-8(6)15/h4,6H,2-3H2,1H3/t6-/m0/s1
InChIKeyDQNZVYIKUIFUEP-LURJTMIESA-N
XLogP1.70
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]oxolan-2-one?
The IUPAC name of (3S)-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]oxolan-2-one (CID 90215365) is (3S)-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]oxolan-2-one.
What is the SMILES notation for (3S)-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]oxolan-2-one?
The canonical SMILES for (3S)-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]oxolan-2-one is Cc1nc(C(F)(F)F)cn1[C@H]1CCOC1=O.
What is the InChIKey of (3S)-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]oxolan-2-one?
The InChIKey is DQNZVYIKUIFUEP-LURJTMIESA-N. The full InChI is InChI=1S/C9H9F3N2O2/c1-5-13-7(9(10,11)12)4-14(5)6-2-3-16-8(6)15/h4,6H,2-3H2,1H3/t6-/m0/s1.
What are the key properties of (3S)-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]oxolan-2-one?
(3S)-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]oxolan-2-one has a molecular weight of 234.18 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]oxolan-2-one is sourced from PubChem (CID 90215365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).