(NZ)-N-[(E)-2-(4-bromo-3-methylphenyl)-4-(3,5-dichlorophenyl)-5,5,5-trifluoropent-3-enylidene]hydroxylamine

C18H13BrCl2F3NO — CID 90339680

IUPAC(NZ)-N-[(E)-2-(4-bromo-3-methylphenyl)-4-(3,5-dichlorophenyl)-5,5,5-trifluoropent-3-enylidene]hydroxylamine
SMILESCc1cc(C(/C=N\O)/C=C(\c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1Br
InChIInChI=1S/C18H13BrCl2F3NO/c1-10-4-11(2-3-17(10)19)13(9-25-26)7-16(18(22,23)24)12-5-14(20)8-15(21)6-12/h2-9,13,26H,1H3/b16-7+,25-9-
InChIKeyRVAGCNNZAUHZSN-LJIYJTHTSA-N
MW467.11 g/mol
LogP7.25
Rot. Bonds4

About (NZ)-N-[(E)-2-(4-bromo-3-methylphenyl)-4-(3,5-dichlorophenyl)-5,5,5-trifluoropent-3-enylidene]hydroxylamine

(NZ)-N-[(E)-2-(4-bromo-3-methylphenyl)-4-(3,5-dichlorophenyl)-5,5,5-trifluoropent-3-enylidene]hydroxylamine (PubChem CID 90339680) has the molecular formula C18H13BrCl2F3NO and a molecular weight of 467.11 g/mol. Its IUPAC name is (NZ)-N-[(E)-2-(4-bromo-3-methylphenyl)-4-(3,5-dichlorophenyl)-5,5,5-trifluoropent-3-enylidene]hydroxylamine.

Molecular Properties

Compound Name(NZ)-N-[(E)-2-(4-bromo-3-methylphenyl)-4-(3,5-dichlorophenyl)-5,5,5-trifluoropent-3-enylidene]hydroxylamine
PubChem CID90339680
Molecular FormulaC18H13BrCl2F3NO
Molecular Weight467.11 g/mol
Exact Mass464.95
IUPAC Name(NZ)-N-[(E)-2-(4-bromo-3-methylphenyl)-4-(3,5-dichlorophenyl)-5,5,5-trifluoropent-3-enylidene]hydroxylamine
SMILESCc1cc(C(/C=N\O)/C=C(\c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1Br
InChIInChI=1S/C18H13BrCl2F3NO/c1-10-4-11(2-3-17(10)19)13(9-25-26)7-16(18(22,23)24)12-5-14(20)8-15(21)6-12/h2-9,13,26H,1H3/b16-7+,25-9-
InChIKeyRVAGCNNZAUHZSN-LJIYJTHTSA-N
XLogP7.25
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.11
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (NZ)-N-[(E)-2-(4-bromo-3-methylphenyl)-4-(3,5-dichlorophenyl)-5,5,5-trifluoropent-3-enylidene]hydroxylamine?
The IUPAC name of (NZ)-N-[(E)-2-(4-bromo-3-methylphenyl)-4-(3,5-dichlorophenyl)-5,5,5-trifluoropent-3-enylidene]hydroxylamine (CID 90339680) is (NZ)-N-[(E)-2-(4-bromo-3-methylphenyl)-4-(3,5-dichlorophenyl)-5,5,5-trifluoropent-3-enylidene]hydroxylamine.
What is the SMILES notation for (NZ)-N-[(E)-2-(4-bromo-3-methylphenyl)-4-(3,5-dichlorophenyl)-5,5,5-trifluoropent-3-enylidene]hydroxylamine?
The canonical SMILES for (NZ)-N-[(E)-2-(4-bromo-3-methylphenyl)-4-(3,5-dichlorophenyl)-5,5,5-trifluoropent-3-enylidene]hydroxylamine is Cc1cc(C(/C=N\O)/C=C(\c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1Br.
What is the InChIKey of (NZ)-N-[(E)-2-(4-bromo-3-methylphenyl)-4-(3,5-dichlorophenyl)-5,5,5-trifluoropent-3-enylidene]hydroxylamine?
The InChIKey is RVAGCNNZAUHZSN-LJIYJTHTSA-N. The full InChI is InChI=1S/C18H13BrCl2F3NO/c1-10-4-11(2-3-17(10)19)13(9-25-26)7-16(18(22,23)24)12-5-14(20)8-15(21)6-12/h2-9,13,26H,1H3/b16-7+,25-9-.
What are the key properties of (NZ)-N-[(E)-2-(4-bromo-3-methylphenyl)-4-(3,5-dichlorophenyl)-5,5,5-trifluoropent-3-enylidene]hydroxylamine?
(NZ)-N-[(E)-2-(4-bromo-3-methylphenyl)-4-(3,5-dichlorophenyl)-5,5,5-trifluoropent-3-enylidene]hydroxylamine has a molecular weight of 467.11 g/mol, XLogP of 7.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[(E)-2-(4-bromo-3-methylphenyl)-4-(3,5-dichlorophenyl)-5,5,5-trifluoropent-3-enylidene]hydroxylamine is sourced from PubChem (CID 90339680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).