(NE)-N-[[4-bromo-2-(trifluoromethyl)phenyl]methylidene]hydroxylamine;ethane

C10H11BrF3NO — CID 162441268

IUPAC(NE)-N-[[4-bromo-2-(trifluoromethyl)phenyl]methylidene]hydroxylamine;ethane
SMILESCC.O/N=C/c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C8H5BrF3NO.C2H6/c9-6-2-1-5(4-13-14)7(3-6)8(10,11)12;1-2/h1-4,14H;1-2H3/b13-4+;
InChIKeyIXLQSJNPNQMQKL-GAYQJXMFSA-N
MW298.10 g/mol
LogP4.30
Rot. Bonds1

About (NE)-N-[[4-bromo-2-(trifluoromethyl)phenyl]methylidene]hydroxylamine;ethane

(NE)-N-[[4-bromo-2-(trifluoromethyl)phenyl]methylidene]hydroxylamine;ethane (PubChem CID 162441268) has the molecular formula C10H11BrF3NO and a molecular weight of 298.10 g/mol. Its IUPAC name is (NE)-N-[[4-bromo-2-(trifluoromethyl)phenyl]methylidene]hydroxylamine;ethane.

Molecular Properties

Compound Name(NE)-N-[[4-bromo-2-(trifluoromethyl)phenyl]methylidene]hydroxylamine;ethane
PubChem CID162441268
Molecular FormulaC10H11BrF3NO
Molecular Weight298.10 g/mol
Exact Mass297.00
IUPAC Name(NE)-N-[[4-bromo-2-(trifluoromethyl)phenyl]methylidene]hydroxylamine;ethane
SMILESCC.O/N=C/c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C8H5BrF3NO.C2H6/c9-6-2-1-5(4-13-14)7(3-6)8(10,11)12;1-2/h1-4,14H;1-2H3/b13-4+;
InChIKeyIXLQSJNPNQMQKL-GAYQJXMFSA-N
XLogP4.30
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.10
LogP ≤ 54.30
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 (NE)-N-[[4-bromo-2-(trifluoromethyl)phenyl]methylidene]hydroxylamine;ethane?
The IUPAC name of (NE)-N-[[4-bromo-2-(trifluoromethyl)phenyl]methylidene]hydroxylamine;ethane (CID 162441268) is (NE)-N-[[4-bromo-2-(trifluoromethyl)phenyl]methylidene]hydroxylamine;ethane.
What is the SMILES notation for (NE)-N-[[4-bromo-2-(trifluoromethyl)phenyl]methylidene]hydroxylamine;ethane?
The canonical SMILES for (NE)-N-[[4-bromo-2-(trifluoromethyl)phenyl]methylidene]hydroxylamine;ethane is CC.O/N=C/c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of (NE)-N-[[4-bromo-2-(trifluoromethyl)phenyl]methylidene]hydroxylamine;ethane?
The InChIKey is IXLQSJNPNQMQKL-GAYQJXMFSA-N. The full InChI is InChI=1S/C8H5BrF3NO.C2H6/c9-6-2-1-5(4-13-14)7(3-6)8(10,11)12;1-2/h1-4,14H;1-2H3/b13-4+;.
What are the key properties of (NE)-N-[[4-bromo-2-(trifluoromethyl)phenyl]methylidene]hydroxylamine;ethane?
(NE)-N-[[4-bromo-2-(trifluoromethyl)phenyl]methylidene]hydroxylamine;ethane has a molecular weight of 298.10 g/mol, XLogP of 4.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[4-bromo-2-(trifluoromethyl)phenyl]methylidene]hydroxylamine;ethane is sourced from PubChem (CID 162441268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).