(NE)-N-[(4-bromo-2,3,5,6-tetrafluorophenyl)methylidene]hydroxylamine;1-methyl-2-pyridin-4-ylbenzimidazole

C20H13BrF4N4O — CID 139118084

IUPAC(NE)-N-[(4-bromo-2,3,5,6-tetrafluorophenyl)methylidene]hydroxylamine;1-methyl-2-pyridin-4-ylbenzimidazole
SMILESCn1c(-c2ccncc2)nc2ccccc21.O/N=C/c1c(F)c(F)c(Br)c(F)c1F
InChIInChI=1S/C13H11N3.C7H2BrF4NO/c1-16-12-5-3-2-4-11(12)15-13(16)10-6-8-14-9-7-10;8-3-6(11)4(9)2(1-13-14)5(10)7(3)12/h2-9H,1H3;1,14H/b;13-1+
InChIKeyMVGQENBLORUBTJ-LKFSGRKCSA-N
MW481.25 g/mol
LogP5.45
Rot. Bonds2

About (NE)-N-[(4-bromo-2,3,5,6-tetrafluorophenyl)methylidene]hydroxylamine;1-methyl-2-pyridin-4-ylbenzimidazole

(NE)-N-[(4-bromo-2,3,5,6-tetrafluorophenyl)methylidene]hydroxylamine;1-methyl-2-pyridin-4-ylbenzimidazole (PubChem CID 139118084) has the molecular formula C20H13BrF4N4O and a molecular weight of 481.25 g/mol. Its IUPAC name is (NE)-N-[(4-bromo-2,3,5,6-tetrafluorophenyl)methylidene]hydroxylamine;1-methyl-2-pyridin-4-ylbenzimidazole.

Molecular Properties

Compound Name(NE)-N-[(4-bromo-2,3,5,6-tetrafluorophenyl)methylidene]hydroxylamine;1-methyl-2-pyridin-4-ylbenzimidazole
PubChem CID139118084
Molecular FormulaC20H13BrF4N4O
Molecular Weight481.25 g/mol
Exact Mass480.02
IUPAC Name(NE)-N-[(4-bromo-2,3,5,6-tetrafluorophenyl)methylidene]hydroxylamine;1-methyl-2-pyridin-4-ylbenzimidazole
SMILESCn1c(-c2ccncc2)nc2ccccc21.O/N=C/c1c(F)c(F)c(Br)c(F)c1F
InChIInChI=1S/C13H11N3.C7H2BrF4NO/c1-16-12-5-3-2-4-11(12)15-13(16)10-6-8-14-9-7-10;8-3-6(11)4(9)2(1-13-14)5(10)7(3)12/h2-9H,1H3;1,14H/b;13-1+
InChIKeyMVGQENBLORUBTJ-LKFSGRKCSA-N
XLogP5.45
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.25
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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 (NE)-N-[(4-bromo-2,3,5,6-tetrafluorophenyl)methylidene]hydroxylamine;1-methyl-2-pyridin-4-ylbenzimidazole?
The IUPAC name of (NE)-N-[(4-bromo-2,3,5,6-tetrafluorophenyl)methylidene]hydroxylamine;1-methyl-2-pyridin-4-ylbenzimidazole (CID 139118084) is (NE)-N-[(4-bromo-2,3,5,6-tetrafluorophenyl)methylidene]hydroxylamine;1-methyl-2-pyridin-4-ylbenzimidazole.
What is the SMILES notation for (NE)-N-[(4-bromo-2,3,5,6-tetrafluorophenyl)methylidene]hydroxylamine;1-methyl-2-pyridin-4-ylbenzimidazole?
The canonical SMILES for (NE)-N-[(4-bromo-2,3,5,6-tetrafluorophenyl)methylidene]hydroxylamine;1-methyl-2-pyridin-4-ylbenzimidazole is Cn1c(-c2ccncc2)nc2ccccc21.O/N=C/c1c(F)c(F)c(Br)c(F)c1F.
What is the InChIKey of (NE)-N-[(4-bromo-2,3,5,6-tetrafluorophenyl)methylidene]hydroxylamine;1-methyl-2-pyridin-4-ylbenzimidazole?
The InChIKey is MVGQENBLORUBTJ-LKFSGRKCSA-N. The full InChI is InChI=1S/C13H11N3.C7H2BrF4NO/c1-16-12-5-3-2-4-11(12)15-13(16)10-6-8-14-9-7-10;8-3-6(11)4(9)2(1-13-14)5(10)7(3)12/h2-9H,1H3;1,14H/b;13-1+.
What are the key properties of (NE)-N-[(4-bromo-2,3,5,6-tetrafluorophenyl)methylidene]hydroxylamine;1-methyl-2-pyridin-4-ylbenzimidazole?
(NE)-N-[(4-bromo-2,3,5,6-tetrafluorophenyl)methylidene]hydroxylamine;1-methyl-2-pyridin-4-ylbenzimidazole has a molecular weight of 481.25 g/mol, XLogP of 5.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(4-bromo-2,3,5,6-tetrafluorophenyl)methylidene]hydroxylamine;1-methyl-2-pyridin-4-ylbenzimidazole is sourced from PubChem (CID 139118084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).