(1Z)-N-(5-benzyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate

C20H16F6N2O — CID 135063418

IUPAC(1Z)-N-(5-benzyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate
SMILES[O-]/C(=N\[N+]1=C(Cc2ccccc2)CCC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H16F6N2O/c21-19(22,23)15-10-14(11-16(12-15)20(24,25)26)18(29)27-28-8-4-7-17(28)9-13-5-2-1-3-6-13/h1-3,5-6,10-12H,4,7-9H2
InChIKeyRANOFTJJRCVDCZ-UHFFFAOYSA-N
MW414.35 g/mol
LogP4.24
Rot. Bonds4

About (1Z)-N-(5-benzyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate

(1Z)-N-(5-benzyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate (PubChem CID 135063418) has the molecular formula C20H16F6N2O and a molecular weight of 414.35 g/mol. Its IUPAC name is (1Z)-N-(5-benzyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate.

Molecular Properties

Compound Name(1Z)-N-(5-benzyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate
PubChem CID135063418
Molecular FormulaC20H16F6N2O
Molecular Weight414.35 g/mol
Exact Mass414.12
IUPAC Name(1Z)-N-(5-benzyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate
SMILES[O-]/C(=N\[N+]1=C(Cc2ccccc2)CCC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H16F6N2O/c21-19(22,23)15-10-14(11-16(12-15)20(24,25)26)18(29)27-28-8-4-7-17(28)9-13-5-2-1-3-6-13/h1-3,5-6,10-12H,4,7-9H2
InChIKeyRANOFTJJRCVDCZ-UHFFFAOYSA-N
XLogP4.24
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.35
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(1Z)-N-(2,6-dimethyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate
CID 135061710
(1Z)-N-(6-ethyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate
CID 135062210
(1Z)-N-(6-methyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate
CID 135062801
(1Z)-N-(6-benzyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate
CID 135062811
(1Z)-N-(2-butyl-6-methyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate
CID 135062996
(1Z)-N-(6-methyl-2-phenyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate
CID 135062998
(1Z)-N-[6-[(3,5-dimethylphenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzenecarboximidate
CID 135063226
(1Z)-N-[6-[(4-bromophenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzenecarboximidate
CID 135063241
(1Z)-N-(5-methyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate
CID 135063416
(1Z)-N-(2-methyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate
CID 177404844
(1Z)-N-(2-phenyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate
CID 177490031
(1Z)-N-(2-tert-butyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate
CID 177574257

Frequently Asked Questions

What is the IUPAC name of (1Z)-N-(5-benzyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate?
The IUPAC name of (1Z)-N-(5-benzyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate (CID 135063418) is (1Z)-N-(5-benzyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate.
What is the SMILES notation for (1Z)-N-(5-benzyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate?
The canonical SMILES for (1Z)-N-(5-benzyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate is [O-]/C(=N\[N+]1=C(Cc2ccccc2)CCC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (1Z)-N-(5-benzyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate?
The InChIKey is RANOFTJJRCVDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F6N2O/c21-19(22,23)15-10-14(11-16(12-15)20(24,25)26)18(29)27-28-8-4-7-17(28)9-13-5-2-1-3-6-13/h1-3,5-6,10-12H,4,7-9H2.
What are the key properties of (1Z)-N-(5-benzyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate?
(1Z)-N-(5-benzyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate has a molecular weight of 414.35 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-(5-benzyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate is sourced from PubChem (CID 135063418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).