(NE)-N-[[5-bromo-2-(propan-2-ylamino)-3-(trifluoromethyl)phenyl]methylidene]hydroxylamine

C11H12BrF3N2O — CID 177304419

IUPAC(NE)-N-[[5-bromo-2-(propan-2-ylamino)-3-(trifluoromethyl)phenyl]methylidene]hydroxylamine
SMILESCC(C)Nc1c(/C=N/O)cc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H12BrF3N2O/c1-6(2)17-10-7(5-16-18)3-8(12)4-9(10)11(13,14)15/h3-6,17-18H,1-2H3/b16-5+
InChIKeySAYSKRUEGMURFX-FZSIALSZSA-N
MW325.13 g/mol
LogP4.10
Rot. Bonds3

About (NE)-N-[[5-bromo-2-(propan-2-ylamino)-3-(trifluoromethyl)phenyl]methylidene]hydroxylamine

(NE)-N-[[5-bromo-2-(propan-2-ylamino)-3-(trifluoromethyl)phenyl]methylidene]hydroxylamine (PubChem CID 177304419) has the molecular formula C11H12BrF3N2O and a molecular weight of 325.13 g/mol. Its IUPAC name is (NE)-N-[[5-bromo-2-(propan-2-ylamino)-3-(trifluoromethyl)phenyl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[5-bromo-2-(propan-2-ylamino)-3-(trifluoromethyl)phenyl]methylidene]hydroxylamine
PubChem CID177304419
Molecular FormulaC11H12BrF3N2O
Molecular Weight325.13 g/mol
Exact Mass324.01
IUPAC Name(NE)-N-[[5-bromo-2-(propan-2-ylamino)-3-(trifluoromethyl)phenyl]methylidene]hydroxylamine
SMILESCC(C)Nc1c(/C=N/O)cc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H12BrF3N2O/c1-6(2)17-10-7(5-16-18)3-8(12)4-9(10)11(13,14)15/h3-6,17-18H,1-2H3/b16-5+
InChIKeySAYSKRUEGMURFX-FZSIALSZSA-N
XLogP4.10
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.13
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[5-bromo-2-(propan-2-ylamino)-3-(trifluoromethyl)phenyl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[5-bromo-2-(propan-2-ylamino)-3-(trifluoromethyl)phenyl]methylidene]hydroxylamine (CID 177304419) is (NE)-N-[[5-bromo-2-(propan-2-ylamino)-3-(trifluoromethyl)phenyl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[5-bromo-2-(propan-2-ylamino)-3-(trifluoromethyl)phenyl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[5-bromo-2-(propan-2-ylamino)-3-(trifluoromethyl)phenyl]methylidene]hydroxylamine is CC(C)Nc1c(/C=N/O)cc(Br)cc1C(F)(F)F.
What is the InChIKey of (NE)-N-[[5-bromo-2-(propan-2-ylamino)-3-(trifluoromethyl)phenyl]methylidene]hydroxylamine?
The InChIKey is SAYSKRUEGMURFX-FZSIALSZSA-N. The full InChI is InChI=1S/C11H12BrF3N2O/c1-6(2)17-10-7(5-16-18)3-8(12)4-9(10)11(13,14)15/h3-6,17-18H,1-2H3/b16-5+.
What are the key properties of (NE)-N-[[5-bromo-2-(propan-2-ylamino)-3-(trifluoromethyl)phenyl]methylidene]hydroxylamine?
(NE)-N-[[5-bromo-2-(propan-2-ylamino)-3-(trifluoromethyl)phenyl]methylidene]hydroxylamine has a molecular weight of 325.13 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[5-bromo-2-(propan-2-ylamino)-3-(trifluoromethyl)phenyl]methylidene]hydroxylamine is sourced from PubChem (CID 177304419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).