N-[(E)-1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enylidene]hydroxylamine

C17H11BrCl2F3NO — CID 90339469

IUPACN-[(E)-1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enylidene]hydroxylamine
SMILESCc1cc(C(/C=C(\c2cc(Cl)cc(Cl)c2)C(F)(F)F)=NO)ccc1Br
InChIInChI=1S/C17H11BrCl2F3NO/c1-9-4-10(2-3-15(9)18)16(24-25)8-14(17(21,22)23)11-5-12(19)7-13(20)6-11/h2-8,25H,1H3/b14-8+,24-16?
InChIKeySUDRVWBCUGAKSR-NAVCKWPSSA-N
MW453.09 g/mol
LogP6.89
Rot. Bonds3

About N-[(E)-1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enylidene]hydroxylamine

N-[(E)-1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enylidene]hydroxylamine (PubChem CID 90339469) has the molecular formula C17H11BrCl2F3NO and a molecular weight of 453.09 g/mol. Its IUPAC name is N-[(E)-1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enylidene]hydroxylamine.

Molecular Properties

Compound NameN-[(E)-1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enylidene]hydroxylamine
PubChem CID90339469
Molecular FormulaC17H11BrCl2F3NO
Molecular Weight453.09 g/mol
Exact Mass450.94
IUPAC NameN-[(E)-1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enylidene]hydroxylamine
SMILESCc1cc(C(/C=C(\c2cc(Cl)cc(Cl)c2)C(F)(F)F)=NO)ccc1Br
InChIInChI=1S/C17H11BrCl2F3NO/c1-9-4-10(2-3-15(9)18)16(24-25)8-14(17(21,22)23)11-5-12(19)7-13(20)6-11/h2-8,25H,1H3/b14-8+,24-16?
InChIKeySUDRVWBCUGAKSR-NAVCKWPSSA-N
XLogP6.89
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.09
LogP ≤ 56.89
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 N-[(E)-1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enylidene]hydroxylamine?
The IUPAC name of N-[(E)-1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enylidene]hydroxylamine (CID 90339469) is N-[(E)-1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enylidene]hydroxylamine.
What is the SMILES notation for N-[(E)-1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enylidene]hydroxylamine?
The canonical SMILES for N-[(E)-1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enylidene]hydroxylamine is Cc1cc(C(/C=C(\c2cc(Cl)cc(Cl)c2)C(F)(F)F)=NO)ccc1Br.
What is the InChIKey of N-[(E)-1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enylidene]hydroxylamine?
The InChIKey is SUDRVWBCUGAKSR-NAVCKWPSSA-N. The full InChI is InChI=1S/C17H11BrCl2F3NO/c1-9-4-10(2-3-15(9)18)16(24-25)8-14(17(21,22)23)11-5-12(19)7-13(20)6-11/h2-8,25H,1H3/b14-8+,24-16?.
What are the key properties of N-[(E)-1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enylidene]hydroxylamine?
N-[(E)-1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enylidene]hydroxylamine has a molecular weight of 453.09 g/mol, XLogP of 6.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enylidene]hydroxylamine is sourced from PubChem (CID 90339469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).