(1Z)-N-(6-benzyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate

C21H18F6N2O — CID 135062811

IUPAC(1Z)-N-(6-benzyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate
SMILES[O-]/C(=N\[N+]1=C(Cc2ccccc2)CCCC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H18F6N2O/c22-20(23,24)16-11-15(12-17(13-16)21(25,26)27)19(30)28-29-9-5-4-8-18(29)10-14-6-2-1-3-7-14/h1-3,6-7,11-13H,4-5,8-10H2
InChIKeyBGBMGDNLDGETBV-UHFFFAOYSA-N
MW428.38 g/mol
LogP4.63
Rot. Bonds4

About (1Z)-N-(6-benzyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate

(1Z)-N-(6-benzyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate (PubChem CID 135062811) has the molecular formula C21H18F6N2O and a molecular weight of 428.38 g/mol. Its IUPAC name is (1Z)-N-(6-benzyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate.

Molecular Properties

Compound Name(1Z)-N-(6-benzyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate
PubChem CID135062811
Molecular FormulaC21H18F6N2O
Molecular Weight428.38 g/mol
Exact Mass428.13
IUPAC Name(1Z)-N-(6-benzyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate
SMILES[O-]/C(=N\[N+]1=C(Cc2ccccc2)CCCC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H18F6N2O/c22-20(23,24)16-11-15(12-17(13-16)21(25,26)27)19(30)28-29-9-5-4-8-18(29)10-14-6-2-1-3-7-14/h1-3,6-7,11-13H,4-5,8-10H2
InChIKeyBGBMGDNLDGETBV-UHFFFAOYSA-N
XLogP4.63
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.38
LogP ≤ 54.63
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-(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-(5-benzyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate
CID 135063418
(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-(6-benzyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate?
The IUPAC name of (1Z)-N-(6-benzyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate (CID 135062811) is (1Z)-N-(6-benzyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate.
What is the SMILES notation for (1Z)-N-(6-benzyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate?
The canonical SMILES for (1Z)-N-(6-benzyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate is [O-]/C(=N\[N+]1=C(Cc2ccccc2)CCCC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (1Z)-N-(6-benzyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate?
The InChIKey is BGBMGDNLDGETBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6N2O/c22-20(23,24)16-11-15(12-17(13-16)21(25,26)27)19(30)28-29-9-5-4-8-18(29)10-14-6-2-1-3-7-14/h1-3,6-7,11-13H,4-5,8-10H2.
What are the key properties of (1Z)-N-(6-benzyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate?
(1Z)-N-(6-benzyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate has a molecular weight of 428.38 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-(6-benzyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate is sourced from PubChem (CID 135062811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).