1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[3H-1,3-benzoxazine-2,3'-pyrrolidine]-4-one

C19H17F3N2O2 — CID 134793232

IUPAC1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[3H-1,3-benzoxazine-2,3'-pyrrolidine]-4-one
SMILESO=C1NC2(CCN(Cc3ccc(C(F)(F)F)cc3)C2)Oc2ccccc21
InChIInChI=1S/C19H17F3N2O2/c20-19(21,22)14-7-5-13(6-8-14)11-24-10-9-18(12-24)23-17(25)15-3-1-2-4-16(15)26-18/h1-8H,9-12H2,(H,23,25)
InChIKeyDCKRUHMHKPCURP-UHFFFAOYSA-N
MW362.35 g/mol
LogP3.43
Rot. Bonds2

About 1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[3H-1,3-benzoxazine-2,3'-pyrrolidine]-4-one

1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[3H-1,3-benzoxazine-2,3'-pyrrolidine]-4-one (PubChem CID 134793232) has the molecular formula C19H17F3N2O2 and a molecular weight of 362.35 g/mol. Its IUPAC name is 1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[3H-1,3-benzoxazine-2,3'-pyrrolidine]-4-one.

Molecular Properties

Compound Name1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[3H-1,3-benzoxazine-2,3'-pyrrolidine]-4-one
PubChem CID134793232
Molecular FormulaC19H17F3N2O2
Molecular Weight362.35 g/mol
Exact Mass362.12
IUPAC Name1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[3H-1,3-benzoxazine-2,3'-pyrrolidine]-4-one
SMILESO=C1NC2(CCN(Cc3ccc(C(F)(F)F)cc3)C2)Oc2ccccc21
InChIInChI=1S/C19H17F3N2O2/c20-19(21,22)14-7-5-13(6-8-14)11-24-10-9-18(12-24)23-17(25)15-3-1-2-4-16(15)26-18/h1-8H,9-12H2,(H,23,25)
InChIKeyDCKRUHMHKPCURP-UHFFFAOYSA-N
XLogP3.43
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1'-[[4-(dimethylamino)phenyl]methyl]spiro[3H-1,3-benzoxazine-2,3'-pyrrolidine]-4-one
CID 134798812
(2R)-1'-benzylspiro[3H-1,3-benzoxazine-2,3'-piperidine]-4-one
CID 95799880
1'-[(4-methylphenyl)methyl]spiro[3H-1,3-benzoxazine-2,3'-azetidine]-4-one
CID 134795302
1'-(pyridin-2-ylmethyl)spiro[3H-1,3-benzoxazine-2,3'-pyrrolidine]-4-one
CID 134791894
(2R)-1'-benzylspiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione
CID 95792941
1'-(pyridin-2-ylmethyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 16669352
1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one
CID 134795208
1'-ethylsulfonylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 20954795
1'-[(4-fluorophenyl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-piperidine]-5-one
CID 134793510
1'-benzylspiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 130157727
1'-(quinolin-8-ylmethyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 126470315
spiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one
CID 652743

Frequently Asked Questions

What is the IUPAC name of 1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[3H-1,3-benzoxazine-2,3'-pyrrolidine]-4-one?
The IUPAC name of 1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[3H-1,3-benzoxazine-2,3'-pyrrolidine]-4-one (CID 134793232) is 1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[3H-1,3-benzoxazine-2,3'-pyrrolidine]-4-one.
What is the SMILES notation for 1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[3H-1,3-benzoxazine-2,3'-pyrrolidine]-4-one?
The canonical SMILES for 1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[3H-1,3-benzoxazine-2,3'-pyrrolidine]-4-one is O=C1NC2(CCN(Cc3ccc(C(F)(F)F)cc3)C2)Oc2ccccc21.
What is the InChIKey of 1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[3H-1,3-benzoxazine-2,3'-pyrrolidine]-4-one?
The InChIKey is DCKRUHMHKPCURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O2/c20-19(21,22)14-7-5-13(6-8-14)11-24-10-9-18(12-24)23-17(25)15-3-1-2-4-16(15)26-18/h1-8H,9-12H2,(H,23,25).
What are the key properties of 1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[3H-1,3-benzoxazine-2,3'-pyrrolidine]-4-one?
1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[3H-1,3-benzoxazine-2,3'-pyrrolidine]-4-one has a molecular weight of 362.35 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[3H-1,3-benzoxazine-2,3'-pyrrolidine]-4-one is sourced from PubChem (CID 134793232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).