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PKCRBWNXYKXDQR-VXNVDRBHSA-N

C12H11F3N2O — CID 11694998

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(3aS,9bS)-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one
SMILESO=C1N[C@@H]2CNC[C@@H]2c2cccc(C(F)(F)F)c21
InChIInChI=1S/C12H11F3N2O/c13-12(14,15)8-3-1-2-6-7-4-16-5-9(7)17-11(18)10(6)8/h1-3,7,9,16H,4-5H2,(H,17,18)/t7-,9-/m1/s1
InChIKeyPKCRBWNXYKXDQR-VXNVDRBHSA-N
MW256.23 g/mol
LogP1.50
Rot. Bonds

About PKCRBWNXYKXDQR-VXNVDRBHSA-N

PKCRBWNXYKXDQR-VXNVDRBHSA-N (PubChem CID 11694998) has the molecular formula C12H11F3N2O and a molecular weight of 256.23 g/mol. Its IUPAC name is (3aS,9bS)-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one.

Molecular Properties

Compound NamePKCRBWNXYKXDQR-VXNVDRBHSA-N
PubChem CID11694998
Molecular FormulaC12H11F3N2O
Molecular Weight256.23 g/mol
Exact Mass256.08
IUPAC Name(3aS,9bS)-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one
SMILESO=C1N[C@@H]2CNC[C@@H]2c2cccc(C(F)(F)F)c21
InChIInChI=1S/C12H11F3N2O/c13-12(14,15)8-3-1-2-6-7-4-16-5-9(7)17-11(18)10(6)8/h1-3,7,9,16H,4-5H2,(H,17,18)/t7-,9-/m1/s1
InChIKeyPKCRBWNXYKXDQR-VXNVDRBHSA-N
XLogP1.50
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of PKCRBWNXYKXDQR-VXNVDRBHSA-N?
The IUPAC name of PKCRBWNXYKXDQR-VXNVDRBHSA-N (CID 11694998) is (3aS,9bS)-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one.
What is the SMILES notation for PKCRBWNXYKXDQR-VXNVDRBHSA-N?
The canonical SMILES for PKCRBWNXYKXDQR-VXNVDRBHSA-N is O=C1N[C@@H]2CNC[C@@H]2c2cccc(C(F)(F)F)c21.
What is the InChIKey of PKCRBWNXYKXDQR-VXNVDRBHSA-N?
The InChIKey is PKCRBWNXYKXDQR-VXNVDRBHSA-N. The full InChI is InChI=1S/C12H11F3N2O/c13-12(14,15)8-3-1-2-6-7-4-16-5-9(7)17-11(18)10(6)8/h1-3,7,9,16H,4-5H2,(H,17,18)/t7-,9-/m1/s1.
What are the key properties of PKCRBWNXYKXDQR-VXNVDRBHSA-N?
PKCRBWNXYKXDQR-VXNVDRBHSA-N has a molecular weight of 256.23 g/mol, XLogP of 1.50, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for PKCRBWNXYKXDQR-VXNVDRBHSA-N is sourced from PubChem (CID 11694998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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