trifluoromethylsulfonyl (Z,1Z)-3-amino-2-phenyl-N-pyridin-2-ylbut-2-enimidate

C16H14F3N3O3S — CID 145487173

IUPACtrifluoromethylsulfonyl (Z,1Z)-3-amino-2-phenyl-N-pyridin-2-ylbut-2-enimidate
SMILESC/C(N)=C(C(=N/c1ccccn1)/OS(=O)(=O)C(F)(F)F)\c1ccccc1
InChIInChI=1S/C16H14F3N3O3S/c1-11(20)14(12-7-3-2-4-8-12)15(22-13-9-5-6-10-21-13)25-26(23,24)16(17,18)19/h2-10H,20H2,1H3/b14-11-,22-15-
InChIKeySMMLKJGOPJGJKC-LITSVCOPSA-N
MW385.37 g/mol
LogP3.37
Rot. Bonds4

About trifluoromethylsulfonyl (Z,1Z)-3-amino-2-phenyl-N-pyridin-2-ylbut-2-enimidate

trifluoromethylsulfonyl (Z,1Z)-3-amino-2-phenyl-N-pyridin-2-ylbut-2-enimidate (PubChem CID 145487173) has the molecular formula C16H14F3N3O3S and a molecular weight of 385.37 g/mol. Its IUPAC name is trifluoromethylsulfonyl (Z,1Z)-3-amino-2-phenyl-N-pyridin-2-ylbut-2-enimidate.

Molecular Properties

Compound Nametrifluoromethylsulfonyl (Z,1Z)-3-amino-2-phenyl-N-pyridin-2-ylbut-2-enimidate
PubChem CID145487173
Molecular FormulaC16H14F3N3O3S
Molecular Weight385.37 g/mol
Exact Mass385.07
IUPAC Nametrifluoromethylsulfonyl (Z,1Z)-3-amino-2-phenyl-N-pyridin-2-ylbut-2-enimidate
SMILESC/C(N)=C(C(=N/c1ccccn1)/OS(=O)(=O)C(F)(F)F)\c1ccccc1
InChIInChI=1S/C16H14F3N3O3S/c1-11(20)14(12-7-3-2-4-8-12)15(22-13-9-5-6-10-21-13)25-26(23,24)16(17,18)19/h2-10H,20H2,1H3/b14-11-,22-15-
InChIKeySMMLKJGOPJGJKC-LITSVCOPSA-N
XLogP3.37
TPSA94.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1,2-diphenyl-N,N'-dipyridin-2-ylethane-1,2-diimine
CID 133053647
N'-pyridin-2-yl-4-(trifluoromethyl)benzenecarboximidamide
CID 175066088
2,2,4,4-tetramethyl-N-pyridin-2-ylpentan-3-imine
CID 160972528
N,N-dimethylpyridin-2-amine;trifluoromethylsulfonyl 2,2,2-trifluoroacetate
CID 89407045
methyl (1E)-N-pyridin-2-ylethanimidate
CID 14952135
CID 173409418
CID 173409418
trifluoromethylsulfonyl benzoate
CID 11064956
4,4,4-trifluoro-3-methyl-2-phenylbut-2-enamide
CID 141454955
acetic acid;2-(1,1-difluoroethyl)pyridine
CID 174788262
N-pyridin-2-ylbenzenecarboximidoyl chloride;hydrochloride
CID 131712575
(2E,3Z)-2-(aminomethylidene)-4,4,4-trifluoro-3-pyridin-2-yliminobutanoic acid
CID 169213528
N-[methoxy(dipyridin-2-yl)methyl]benzamide
CID 123194279

Frequently Asked Questions

What is the IUPAC name of trifluoromethylsulfonyl (Z,1Z)-3-amino-2-phenyl-N-pyridin-2-ylbut-2-enimidate?
The IUPAC name of trifluoromethylsulfonyl (Z,1Z)-3-amino-2-phenyl-N-pyridin-2-ylbut-2-enimidate (CID 145487173) is trifluoromethylsulfonyl (Z,1Z)-3-amino-2-phenyl-N-pyridin-2-ylbut-2-enimidate.
What is the SMILES notation for trifluoromethylsulfonyl (Z,1Z)-3-amino-2-phenyl-N-pyridin-2-ylbut-2-enimidate?
The canonical SMILES for trifluoromethylsulfonyl (Z,1Z)-3-amino-2-phenyl-N-pyridin-2-ylbut-2-enimidate is C/C(N)=C(C(=N/c1ccccn1)/OS(=O)(=O)C(F)(F)F)\c1ccccc1.
What is the InChIKey of trifluoromethylsulfonyl (Z,1Z)-3-amino-2-phenyl-N-pyridin-2-ylbut-2-enimidate?
The InChIKey is SMMLKJGOPJGJKC-LITSVCOPSA-N. The full InChI is InChI=1S/C16H14F3N3O3S/c1-11(20)14(12-7-3-2-4-8-12)15(22-13-9-5-6-10-21-13)25-26(23,24)16(17,18)19/h2-10H,20H2,1H3/b14-11-,22-15-.
What are the key properties of trifluoromethylsulfonyl (Z,1Z)-3-amino-2-phenyl-N-pyridin-2-ylbut-2-enimidate?
trifluoromethylsulfonyl (Z,1Z)-3-amino-2-phenyl-N-pyridin-2-ylbut-2-enimidate has a molecular weight of 385.37 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethylsulfonyl (Z,1Z)-3-amino-2-phenyl-N-pyridin-2-ylbut-2-enimidate is sourced from PubChem (CID 145487173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).