[(Z)-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]amino] trifluoromethanesulfonate

C9H4ClF6NO3S — CID 140525159

IUPAC[(Z)-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]amino] trifluoromethanesulfonate
SMILESO=S(=O)(O/N=C(/c1ccc(Cl)cc1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H4ClF6NO3S/c10-6-3-1-5(2-4-6)7(8(11,12)13)17-20-21(18,19)9(14,15)16/h1-4H/b17-7-
InChIKeyDXIRNERMSVQLFE-IDUWFGFVSA-N
MW355.64 g/mol
LogP3.47
Rot. Bonds3

About [(Z)-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]amino] trifluoromethanesulfonate

[(Z)-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]amino] trifluoromethanesulfonate (PubChem CID 140525159) has the molecular formula C9H4ClF6NO3S and a molecular weight of 355.64 g/mol. Its IUPAC name is [(Z)-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]amino] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(Z)-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]amino] trifluoromethanesulfonate
PubChem CID140525159
Molecular FormulaC9H4ClF6NO3S
Molecular Weight355.64 g/mol
Exact Mass354.95
IUPAC Name[(Z)-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]amino] trifluoromethanesulfonate
SMILESO=S(=O)(O/N=C(/c1ccc(Cl)cc1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H4ClF6NO3S/c10-6-3-1-5(2-4-6)7(8(11,12)13)17-20-21(18,19)9(14,15)16/h1-4H/b17-7-
InChIKeyDXIRNERMSVQLFE-IDUWFGFVSA-N
XLogP3.47
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.64
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]amino] trichloromethanesulfonate
CID 87525807
[[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate
CID 143602719
[(2,2,2-trifluoro-1-phenylethylidene)amino] trichloromethanesulfonate
CID 87526373
[[2,2,3,3,4,4,4-heptafluoro-1-(4-phenoxyphenyl)butylidene]amino] trifluoromethanesulfonate
CID 87091926
(4-chlorophenyl) trifluoromethanesulfonate
CID 581424
[(2,2,2-trifluoro-1-phenylethylidene)amino] 4-hydroxybenzenesulfonate
CID 86161480
[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(benzenesulfonyloxy)benzenesulfonate
CID 20811096
(Z)-1-(4-chlorophenyl)-N-(1,3-dioxolan-2-ylmethoxy)-2,2,2-trifluoroethanimine
CID 6538241
4-chloro-N-[[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]amino]benzamide
CID 71950811
2,2,2-trifluoro-N-methoxy-1-[4-[N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenyl]ethanimine
CID 59115160
[[2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethylidene]amino] 4-methoxybenzenesulfonate
CID 175160846
[[1-(3-chloro-4-methylphenyl)-2,2,2-trifluoroethylidene]amino] phenylmethanesulfonate
CID 156769968

Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]amino] trifluoromethanesulfonate?
The IUPAC name of [(Z)-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]amino] trifluoromethanesulfonate (CID 140525159) is [(Z)-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]amino] trifluoromethanesulfonate.
What is the SMILES notation for [(Z)-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]amino] trifluoromethanesulfonate?
The canonical SMILES for [(Z)-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]amino] trifluoromethanesulfonate is O=S(=O)(O/N=C(/c1ccc(Cl)cc1)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [(Z)-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]amino] trifluoromethanesulfonate?
The InChIKey is DXIRNERMSVQLFE-IDUWFGFVSA-N. The full InChI is InChI=1S/C9H4ClF6NO3S/c10-6-3-1-5(2-4-6)7(8(11,12)13)17-20-21(18,19)9(14,15)16/h1-4H/b17-7-.
What are the key properties of [(Z)-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]amino] trifluoromethanesulfonate?
[(Z)-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]amino] trifluoromethanesulfonate has a molecular weight of 355.64 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]amino] trifluoromethanesulfonate is sourced from PubChem (CID 140525159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).