(NE)-N-[[4-bromo-3-(2,2,2-trifluoroethyl)phenyl]methylidene]hydroxylamine

C9H7BrF3NO — CID 118046956

IUPAC(NE)-N-[[4-bromo-3-(2,2,2-trifluoroethyl)phenyl]methylidene]hydroxylamine
SMILESO/N=C/c1ccc(Br)c(CC(F)(F)F)c1
InChIInChI=1S/C9H7BrF3NO/c10-8-2-1-6(5-14-15)3-7(8)4-9(11,12)13/h1-3,5,15H,4H2/b14-5+
InChIKeyRWKVJWMSXHVDKO-LHHJGKSTSA-N
MW282.06 g/mol
LogP3.36
Rot. Bonds2

About (NE)-N-[[4-bromo-3-(2,2,2-trifluoroethyl)phenyl]methylidene]hydroxylamine

(NE)-N-[[4-bromo-3-(2,2,2-trifluoroethyl)phenyl]methylidene]hydroxylamine (PubChem CID 118046956) has the molecular formula C9H7BrF3NO and a molecular weight of 282.06 g/mol. Its IUPAC name is (NE)-N-[[4-bromo-3-(2,2,2-trifluoroethyl)phenyl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[4-bromo-3-(2,2,2-trifluoroethyl)phenyl]methylidene]hydroxylamine
PubChem CID118046956
Molecular FormulaC9H7BrF3NO
Molecular Weight282.06 g/mol
Exact Mass280.97
IUPAC Name(NE)-N-[[4-bromo-3-(2,2,2-trifluoroethyl)phenyl]methylidene]hydroxylamine
SMILESO/N=C/c1ccc(Br)c(CC(F)(F)F)c1
InChIInChI=1S/C9H7BrF3NO/c10-8-2-1-6(5-14-15)3-7(8)4-9(11,12)13/h1-3,5,15H,4H2/b14-5+
InChIKeyRWKVJWMSXHVDKO-LHHJGKSTSA-N
XLogP3.36
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.06
LogP ≤ 53.36
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-3-(2,2,2-trifluoroethyl)phenyl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[4-bromo-3-(2,2,2-trifluoroethyl)phenyl]methylidene]hydroxylamine (CID 118046956) is (NE)-N-[[4-bromo-3-(2,2,2-trifluoroethyl)phenyl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[4-bromo-3-(2,2,2-trifluoroethyl)phenyl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[4-bromo-3-(2,2,2-trifluoroethyl)phenyl]methylidene]hydroxylamine is O/N=C/c1ccc(Br)c(CC(F)(F)F)c1.
What is the InChIKey of (NE)-N-[[4-bromo-3-(2,2,2-trifluoroethyl)phenyl]methylidene]hydroxylamine?
The InChIKey is RWKVJWMSXHVDKO-LHHJGKSTSA-N. The full InChI is InChI=1S/C9H7BrF3NO/c10-8-2-1-6(5-14-15)3-7(8)4-9(11,12)13/h1-3,5,15H,4H2/b14-5+.
What are the key properties of (NE)-N-[[4-bromo-3-(2,2,2-trifluoroethyl)phenyl]methylidene]hydroxylamine?
(NE)-N-[[4-bromo-3-(2,2,2-trifluoroethyl)phenyl]methylidene]hydroxylamine has a molecular weight of 282.06 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[4-bromo-3-(2,2,2-trifluoroethyl)phenyl]methylidene]hydroxylamine is sourced from PubChem (CID 118046956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).