(1Z)-N-hydroxy-2-(trifluoromethyl)benzenecarboximidoyl chloride;(NE)-N-[[2-(trifluoromethyl)phenyl]methylidene]hydroxylamine

C16H11ClF6N2O2 — CID 172962430

IUPAC(1Z)-N-hydroxy-2-(trifluoromethyl)benzenecarboximidoyl chloride;(NE)-N-[[2-(trifluoromethyl)phenyl]methylidene]hydroxylamine
SMILESO/N=C(\Cl)c1ccccc1C(F)(F)F.O/N=C/c1ccccc1C(F)(F)F
InChIInChI=1S/C8H5ClF3NO.C8H6F3NO/c9-7(13-14)5-3-1-2-4-6(5)8(10,11)12;9-8(10,11)7-4-2-1-3-6(7)5-12-13/h1-4,14H;1-5,13H/b13-7-;12-5+
InChIKeyVDGBPMSNEDVNBN-KTXGUPKGSA-N
MW412.72 g/mol
LogP5.59
Rot. Bonds2

About (1Z)-N-hydroxy-2-(trifluoromethyl)benzenecarboximidoyl chloride;(NE)-N-[[2-(trifluoromethyl)phenyl]methylidene]hydroxylamine

(1Z)-N-hydroxy-2-(trifluoromethyl)benzenecarboximidoyl chloride;(NE)-N-[[2-(trifluoromethyl)phenyl]methylidene]hydroxylamine (PubChem CID 172962430) has the molecular formula C16H11ClF6N2O2 and a molecular weight of 412.72 g/mol. Its IUPAC name is (1Z)-N-hydroxy-2-(trifluoromethyl)benzenecarboximidoyl chloride;(NE)-N-[[2-(trifluoromethyl)phenyl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(1Z)-N-hydroxy-2-(trifluoromethyl)benzenecarboximidoyl chloride;(NE)-N-[[2-(trifluoromethyl)phenyl]methylidene]hydroxylamine
PubChem CID172962430
Molecular FormulaC16H11ClF6N2O2
Molecular Weight412.72 g/mol
Exact Mass412.04
IUPAC Name(1Z)-N-hydroxy-2-(trifluoromethyl)benzenecarboximidoyl chloride;(NE)-N-[[2-(trifluoromethyl)phenyl]methylidene]hydroxylamine
SMILESO/N=C(\Cl)c1ccccc1C(F)(F)F.O/N=C/c1ccccc1C(F)(F)F
InChIInChI=1S/C8H5ClF3NO.C8H6F3NO/c9-7(13-14)5-3-1-2-4-6(5)8(10,11)12;9-8(10,11)7-4-2-1-3-6(7)5-12-13/h1-4,14H;1-5,13H/b13-7-;12-5+
InChIKeyVDGBPMSNEDVNBN-KTXGUPKGSA-N
XLogP5.59
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.72
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1E)-N-hydroxy-2-(trifluoromethyl)benzenecarboximidoyl chloride
CID 51503951
1,1-diphenyl-N-[[2-(trifluoromethyl)phenyl]methylideneamino]methanimine
CID 2460827
2-[[2-(trifluoromethyl)phenyl]methylideneamino]acetic acid
CID 154015748
(NE)-N-[[4-bromo-2-(trifluoromethyl)phenyl]methylidene]hydroxylamine
CID 73053788
(NZ)-N-[1-[2-(trifluoromethyl)phenyl]propylidene]hydroxylamine
CID 154038500
2-hydroxyimino-1-[2-(trifluoromethyl)phenyl]propan-1-one
CID 159696978
N-(4-chlorophenyl)-N'-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]oxamide
CID 6079733
(NE)-N-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]hydroxylamine
CID 22319291
(NZ)-N-[[2-(trifluoromethylsulfanyl)phenyl]methylidene]hydroxylamine
CID 122361009
2-hydroxy-N-[[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 71966857
4-chloro-N-[[2-(trifluoromethyl)phenyl]methylideneamino]benzenesulfonamide
CID 1349846
N-[(3-chloro-2-hydroxyphenyl)methylideneamino]-2-(trifluoromethyl)benzamide
CID 137103944

Frequently Asked Questions

What is the IUPAC name of (1Z)-N-hydroxy-2-(trifluoromethyl)benzenecarboximidoyl chloride;(NE)-N-[[2-(trifluoromethyl)phenyl]methylidene]hydroxylamine?
The IUPAC name of (1Z)-N-hydroxy-2-(trifluoromethyl)benzenecarboximidoyl chloride;(NE)-N-[[2-(trifluoromethyl)phenyl]methylidene]hydroxylamine (CID 172962430) is (1Z)-N-hydroxy-2-(trifluoromethyl)benzenecarboximidoyl chloride;(NE)-N-[[2-(trifluoromethyl)phenyl]methylidene]hydroxylamine.
What is the SMILES notation for (1Z)-N-hydroxy-2-(trifluoromethyl)benzenecarboximidoyl chloride;(NE)-N-[[2-(trifluoromethyl)phenyl]methylidene]hydroxylamine?
The canonical SMILES for (1Z)-N-hydroxy-2-(trifluoromethyl)benzenecarboximidoyl chloride;(NE)-N-[[2-(trifluoromethyl)phenyl]methylidene]hydroxylamine is O/N=C(\Cl)c1ccccc1C(F)(F)F.O/N=C/c1ccccc1C(F)(F)F.
What is the InChIKey of (1Z)-N-hydroxy-2-(trifluoromethyl)benzenecarboximidoyl chloride;(NE)-N-[[2-(trifluoromethyl)phenyl]methylidene]hydroxylamine?
The InChIKey is VDGBPMSNEDVNBN-KTXGUPKGSA-N. The full InChI is InChI=1S/C8H5ClF3NO.C8H6F3NO/c9-7(13-14)5-3-1-2-4-6(5)8(10,11)12;9-8(10,11)7-4-2-1-3-6(7)5-12-13/h1-4,14H;1-5,13H/b13-7-;12-5+.
What are the key properties of (1Z)-N-hydroxy-2-(trifluoromethyl)benzenecarboximidoyl chloride;(NE)-N-[[2-(trifluoromethyl)phenyl]methylidene]hydroxylamine?
(1Z)-N-hydroxy-2-(trifluoromethyl)benzenecarboximidoyl chloride;(NE)-N-[[2-(trifluoromethyl)phenyl]methylidene]hydroxylamine has a molecular weight of 412.72 g/mol, XLogP of 5.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-hydroxy-2-(trifluoromethyl)benzenecarboximidoyl chloride;(NE)-N-[[2-(trifluoromethyl)phenyl]methylidene]hydroxylamine is sourced from PubChem (CID 172962430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).