amino hypochlorite;(1-benzylpiperidin-4-yl)-[2-fluoro-4-(trifluoromethyl)phenyl]methanone;(NE)-N-[(1-benzylpiperidin-4-yl)-[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]hydroxylamine

C40H41ClF8N4O3 — CID 172950423

IUPACamino hypochlorite;(1-benzylpiperidin-4-yl)-[2-fluoro-4-(trifluoromethyl)phenyl]methanone;(NE)-N-[(1-benzylpiperidin-4-yl)-[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]hydroxylamine
SMILESNOCl.O/N=C(/c1ccc(C(F)(F)F)cc1F)C1CCN(Cc2ccccc2)CC1.O=C(c1ccc(C(F)(F)F)cc1F)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H20F4N2O.C20H19F4NO.ClH2NO/c21-18-12-16(20(22,23)24)6-7-17(18)19(25-27)15-8-10-26(11-9-15)13-14-4-2-1-3-5-14;21-18-12-16(20(22,23)24)6-7-17(18)19(26)15-8-10-25(11-9-15)13-14-4-2-1-3-5-14;1-3-2/h1-7,12,15,27H,8-11,13H2;1-7,12,15H,8-11,13H2;2H2/b25-19+;;
InChIKeyVDNRNDQHFQPTHC-DUOAXNJCSA-N
MW813.23 g/mol
LogP9.90
Rot. Bonds8

About amino hypochlorite;(1-benzylpiperidin-4-yl)-[2-fluoro-4-(trifluoromethyl)phenyl]methanone;(NE)-N-[(1-benzylpiperidin-4-yl)-[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]hydroxylamine

amino hypochlorite;(1-benzylpiperidin-4-yl)-[2-fluoro-4-(trifluoromethyl)phenyl]methanone;(NE)-N-[(1-benzylpiperidin-4-yl)-[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]hydroxylamine (PubChem CID 172950423) has the molecular formula C40H41ClF8N4O3 and a molecular weight of 813.23 g/mol. Its IUPAC name is amino hypochlorite;(1-benzylpiperidin-4-yl)-[2-fluoro-4-(trifluoromethyl)phenyl]methanone;(NE)-N-[(1-benzylpiperidin-4-yl)-[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]hydroxylamine.

Molecular Properties

Compound Nameamino hypochlorite;(1-benzylpiperidin-4-yl)-[2-fluoro-4-(trifluoromethyl)phenyl]methanone;(NE)-N-[(1-benzylpiperidin-4-yl)-[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]hydroxylamine
PubChem CID172950423
Molecular FormulaC40H41ClF8N4O3
Molecular Weight813.23 g/mol
Exact Mass812.27
IUPAC Nameamino hypochlorite;(1-benzylpiperidin-4-yl)-[2-fluoro-4-(trifluoromethyl)phenyl]methanone;(NE)-N-[(1-benzylpiperidin-4-yl)-[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]hydroxylamine
SMILESNOCl.O/N=C(/c1ccc(C(F)(F)F)cc1F)C1CCN(Cc2ccccc2)CC1.O=C(c1ccc(C(F)(F)F)cc1F)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H20F4N2O.C20H19F4NO.ClH2NO/c21-18-12-16(20(22,23)24)6-7-17(18)19(25-27)15-8-10-26(11-9-15)13-14-4-2-1-3-5-14;21-18-12-16(20(22,23)24)6-7-17(18)19(26)15-8-10-25(11-9-15)13-14-4-2-1-3-5-14;1-3-2/h1-7,12,15,27H,8-11,13H2;1-7,12,15H,8-11,13H2;2H2/b25-19+;;
InChIKeyVDNRNDQHFQPTHC-DUOAXNJCSA-N
XLogP9.90
TPSA91.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.23
LogP ≤ 59.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of amino hypochlorite;(1-benzylpiperidin-4-yl)-[2-fluoro-4-(trifluoromethyl)phenyl]methanone;(NE)-N-[(1-benzylpiperidin-4-yl)-[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]hydroxylamine?
The IUPAC name of amino hypochlorite;(1-benzylpiperidin-4-yl)-[2-fluoro-4-(trifluoromethyl)phenyl]methanone;(NE)-N-[(1-benzylpiperidin-4-yl)-[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]hydroxylamine (CID 172950423) is amino hypochlorite;(1-benzylpiperidin-4-yl)-[2-fluoro-4-(trifluoromethyl)phenyl]methanone;(NE)-N-[(1-benzylpiperidin-4-yl)-[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]hydroxylamine.
What is the SMILES notation for amino hypochlorite;(1-benzylpiperidin-4-yl)-[2-fluoro-4-(trifluoromethyl)phenyl]methanone;(NE)-N-[(1-benzylpiperidin-4-yl)-[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]hydroxylamine?
The canonical SMILES for amino hypochlorite;(1-benzylpiperidin-4-yl)-[2-fluoro-4-(trifluoromethyl)phenyl]methanone;(NE)-N-[(1-benzylpiperidin-4-yl)-[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]hydroxylamine is NOCl.O/N=C(/c1ccc(C(F)(F)F)cc1F)C1CCN(Cc2ccccc2)CC1.O=C(c1ccc(C(F)(F)F)cc1F)C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of amino hypochlorite;(1-benzylpiperidin-4-yl)-[2-fluoro-4-(trifluoromethyl)phenyl]methanone;(NE)-N-[(1-benzylpiperidin-4-yl)-[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]hydroxylamine?
The InChIKey is VDNRNDQHFQPTHC-DUOAXNJCSA-N. The full InChI is InChI=1S/C20H20F4N2O.C20H19F4NO.ClH2NO/c21-18-12-16(20(22,23)24)6-7-17(18)19(25-27)15-8-10-26(11-9-15)13-14-4-2-1-3-5-14;21-18-12-16(20(22,23)24)6-7-17(18)19(26)15-8-10-25(11-9-15)13-14-4-2-1-3-5-14;1-3-2/h1-7,12,15,27H,8-11,13H2;1-7,12,15H,8-11,13H2;2H2/b25-19+;;.
What are the key properties of amino hypochlorite;(1-benzylpiperidin-4-yl)-[2-fluoro-4-(trifluoromethyl)phenyl]methanone;(NE)-N-[(1-benzylpiperidin-4-yl)-[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]hydroxylamine?
amino hypochlorite;(1-benzylpiperidin-4-yl)-[2-fluoro-4-(trifluoromethyl)phenyl]methanone;(NE)-N-[(1-benzylpiperidin-4-yl)-[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]hydroxylamine has a molecular weight of 813.23 g/mol, XLogP of 9.90, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for amino hypochlorite;(1-benzylpiperidin-4-yl)-[2-fluoro-4-(trifluoromethyl)phenyl]methanone;(NE)-N-[(1-benzylpiperidin-4-yl)-[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]hydroxylamine is sourced from PubChem (CID 172950423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).