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

C14H12F6N2O — CID 135063416

IUPAC(1Z)-N-(5-methyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate
SMILESCC1=[N+](/N=C(\[O-])c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC1
InChIInChI=1S/C14H12F6N2O/c1-8-3-2-4-22(8)21-12(23)9-5-10(13(15,16)17)7-11(6-9)14(18,19)20/h5-7H,2-4H2,1H3
InChIKeySJVPVMGVYWFEFG-UHFFFAOYSA-N
MW338.25 g/mol
LogP3.01
Rot. Bonds2

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

(1Z)-N-(5-methyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate (PubChem CID 135063416) has the molecular formula C14H12F6N2O and a molecular weight of 338.25 g/mol. Its IUPAC name is (1Z)-N-(5-methyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate.

Molecular Properties

Compound Name(1Z)-N-(5-methyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate
PubChem CID135063416
Molecular FormulaC14H12F6N2O
Molecular Weight338.25 g/mol
Exact Mass338.09
IUPAC Name(1Z)-N-(5-methyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate
SMILESCC1=[N+](/N=C(\[O-])c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC1
InChIInChI=1S/C14H12F6N2O/c1-8-3-2-4-22(8)21-12(23)9-5-10(13(15,16)17)7-11(6-9)14(18,19)20/h5-7H,2-4H2,1H3
InChIKeySJVPVMGVYWFEFG-UHFFFAOYSA-N
XLogP3.01
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.01
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-(5-benzyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate
CID 135063418
(methylideneamino) N-propyl-3-(trifluoromethyl)benzenecarboximidate
CID 178128093
(1Z)-N-(2-methyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate
CID 177404844
(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-methyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate?
The IUPAC name of (1Z)-N-(5-methyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate (CID 135063416) is (1Z)-N-(5-methyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate.
What is the SMILES notation for (1Z)-N-(5-methyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate?
The canonical SMILES for (1Z)-N-(5-methyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate is CC1=[N+](/N=C(\[O-])c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC1.
What is the InChIKey of (1Z)-N-(5-methyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate?
The InChIKey is SJVPVMGVYWFEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F6N2O/c1-8-3-2-4-22(8)21-12(23)9-5-10(13(15,16)17)7-11(6-9)14(18,19)20/h5-7H,2-4H2,1H3.
What are the key properties of (1Z)-N-(5-methyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate?
(1Z)-N-(5-methyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate has a molecular weight of 338.25 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-(5-methyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate is sourced from PubChem (CID 135063416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).