(1R,7aS)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one

C13H12F4N2O — CID 144785628

IUPAC(1R,7aS)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one
SMILESO=C1N[C@H](c2cc(F)cc(C(F)(F)F)c2)[C@@H]2CCCN12
InChIInChI=1S/C13H12F4N2O/c14-9-5-7(4-8(6-9)13(15,16)17)11-10-2-1-3-19(10)12(20)18-11/h4-6,10-11H,1-3H2,(H,18,20)/t10-,11+/m0/s1
InChIKeyCXCJKHOZOUEHIR-WDEREUQCSA-N
MW288.24 g/mol
LogP3.07
Rot. Bonds1

About (1R,7aS)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one

(1R,7aS)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one (PubChem CID 144785628) has the molecular formula C13H12F4N2O and a molecular weight of 288.24 g/mol. Its IUPAC name is (1R,7aS)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one.

Molecular Properties

Compound Name(1R,7aS)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one
PubChem CID144785628
Molecular FormulaC13H12F4N2O
Molecular Weight288.24 g/mol
Exact Mass288.09
IUPAC Name(1R,7aS)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one
SMILESO=C1N[C@H](c2cc(F)cc(C(F)(F)F)c2)[C@@H]2CCCN12
InChIInChI=1S/C13H12F4N2O/c14-9-5-7(4-8(6-9)13(15,16)17)11-10-2-1-3-19(10)12(20)18-11/h4-6,10-11H,1-3H2,(H,18,20)/t10-,11+/m0/s1
InChIKeyCXCJKHOZOUEHIR-WDEREUQCSA-N
XLogP3.07
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.24
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 145232895
(2S)-2-[3-fluoro-5-(trifluoromethyl)phenyl]azetidine;hydrochloride
CID 171196840
tert-butyl 2-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 170901888
1-[3-methyl-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 123364785
(4S)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 126691968
1-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methylpiperidin-3-yl]-N-methylmethanamine
CID 115350578
trans-(1S,2R)-2-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropan-1-amine
CID 171921160
3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylpyrrolidine
CID 115351224
1-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 67022301
(4R)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188276
6-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2,5]thiadiazole
CID 123805487
2-[3-fluoro-5-(trifluoromethyl)phenyl]oxan-4-one
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Frequently Asked Questions

What is the IUPAC name of (1R,7aS)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one?
The IUPAC name of (1R,7aS)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one (CID 144785628) is (1R,7aS)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one.
What is the SMILES notation for (1R,7aS)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one?
The canonical SMILES for (1R,7aS)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one is O=C1N[C@H](c2cc(F)cc(C(F)(F)F)c2)[C@@H]2CCCN12.
What is the InChIKey of (1R,7aS)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one?
The InChIKey is CXCJKHOZOUEHIR-WDEREUQCSA-N. The full InChI is InChI=1S/C13H12F4N2O/c14-9-5-7(4-8(6-9)13(15,16)17)11-10-2-1-3-19(10)12(20)18-11/h4-6,10-11H,1-3H2,(H,18,20)/t10-,11+/m0/s1.
What are the key properties of (1R,7aS)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one?
(1R,7aS)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one has a molecular weight of 288.24 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7aS)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one is sourced from PubChem (CID 144785628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).