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

C16H16F6N2O — CID 135062210

IUPAC(1Z)-N-(6-ethyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate
SMILESCCC1=[N+](/N=C(\[O-])c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCCC1
InChIInChI=1S/C16H16F6N2O/c1-2-13-5-3-4-6-24(13)23-14(25)10-7-11(15(17,18)19)9-12(8-10)16(20,21)22/h7-9H,2-6H2,1H3
InChIKeyAKKCTCVZBKTGBS-UHFFFAOYSA-N
MW366.31 g/mol
LogP3.79
Rot. Bonds3

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

(1Z)-N-(6-ethyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate (PubChem CID 135062210) has the molecular formula C16H16F6N2O and a molecular weight of 366.31 g/mol. Its IUPAC name is (1Z)-N-(6-ethyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate.

Molecular Properties

Compound Name(1Z)-N-(6-ethyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate
PubChem CID135062210
Molecular FormulaC16H16F6N2O
Molecular Weight366.31 g/mol
Exact Mass366.12
IUPAC Name(1Z)-N-(6-ethyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate
SMILESCCC1=[N+](/N=C(\[O-])c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCCC1
InChIInChI=1S/C16H16F6N2O/c1-2-13-5-3-4-6-24(13)23-14(25)10-7-11(15(17,18)19)9-12(8-10)16(20,21)22/h7-9H,2-6H2,1H3
InChIKeyAKKCTCVZBKTGBS-UHFFFAOYSA-N
XLogP3.79
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.31
LogP ≤ 53.79
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-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-(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-ethyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate?
The IUPAC name of (1Z)-N-(6-ethyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate (CID 135062210) is (1Z)-N-(6-ethyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate.
What is the SMILES notation for (1Z)-N-(6-ethyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate?
The canonical SMILES for (1Z)-N-(6-ethyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate is CCC1=[N+](/N=C(\[O-])c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCCC1.
What is the InChIKey of (1Z)-N-(6-ethyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate?
The InChIKey is AKKCTCVZBKTGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F6N2O/c1-2-13-5-3-4-6-24(13)23-14(25)10-7-11(15(17,18)19)9-12(8-10)16(20,21)22/h7-9H,2-6H2,1H3.
What are the key properties of (1Z)-N-(6-ethyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate?
(1Z)-N-(6-ethyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate has a molecular weight of 366.31 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-(6-ethyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate is sourced from PubChem (CID 135062210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).