(NE)-N-[(E)-2-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pent-1-en-3-ylidene]hydroxylamine

C12H13F3N2O — CID 46889928

IUPAC(NE)-N-[(E)-2-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pent-1-en-3-ylidene]hydroxylamine
SMILESCCC(=N\O)/C(C)=C/c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C12H13F3N2O/c1-3-10(17-18)8(2)6-9-4-5-11(16-7-9)12(13,14)15/h4-7,18H,3H2,1-2H3/b8-6+,17-10+
InChIKeyMBALMLHWRGTQOO-FVKMJGKXSA-N
MW258.24 g/mol
LogP3.74
Rot. Bonds3

About (NE)-N-[(E)-2-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pent-1-en-3-ylidene]hydroxylamine

(NE)-N-[(E)-2-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pent-1-en-3-ylidene]hydroxylamine (PubChem CID 46889928) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is (NE)-N-[(E)-2-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pent-1-en-3-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(E)-2-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pent-1-en-3-ylidene]hydroxylamine
PubChem CID46889928
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC Name(NE)-N-[(E)-2-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pent-1-en-3-ylidene]hydroxylamine
SMILESCCC(=N\O)/C(C)=C/c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C12H13F3N2O/c1-3-10(17-18)8(2)6-9-4-5-11(16-7-9)12(13,14)15/h4-7,18H,3H2,1-2H3/b8-6+,17-10+
InChIKeyMBALMLHWRGTQOO-FVKMJGKXSA-N
XLogP3.74
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 53.74
H-Bond Donors ≤ 51
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-[(E)-2-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pent-1-en-3-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(E)-2-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pent-1-en-3-ylidene]hydroxylamine (CID 46889928) is (NE)-N-[(E)-2-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pent-1-en-3-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(E)-2-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pent-1-en-3-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(E)-2-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pent-1-en-3-ylidene]hydroxylamine is CCC(=N\O)/C(C)=C/c1ccc(C(F)(F)F)nc1.
What is the InChIKey of (NE)-N-[(E)-2-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pent-1-en-3-ylidene]hydroxylamine?
The InChIKey is MBALMLHWRGTQOO-FVKMJGKXSA-N. The full InChI is InChI=1S/C12H13F3N2O/c1-3-10(17-18)8(2)6-9-4-5-11(16-7-9)12(13,14)15/h4-7,18H,3H2,1-2H3/b8-6+,17-10+.
What are the key properties of (NE)-N-[(E)-2-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pent-1-en-3-ylidene]hydroxylamine?
(NE)-N-[(E)-2-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pent-1-en-3-ylidene]hydroxylamine has a molecular weight of 258.24 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(E)-2-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pent-1-en-3-ylidene]hydroxylamine is sourced from PubChem (CID 46889928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).