(NE)-N-[(E)-1-(4-fluorophenyl)-2,4-dimethylpent-1-en-3-ylidene]hydroxylamine

C13H16FNO — CID 87251670

IUPAC(NE)-N-[(E)-1-(4-fluorophenyl)-2,4-dimethylpent-1-en-3-ylidene]hydroxylamine
SMILESCC(=C\c1ccc(F)cc1)/C(=N/O)C(C)C
InChIInChI=1S/C13H16FNO/c1-9(2)13(15-16)10(3)8-11-4-6-12(14)7-5-11/h4-9,16H,1-3H3/b10-8+,15-13+
InChIKeyKHBHURZBJBAUPN-MZRBSKCNSA-N
MW221.28 g/mol
LogP3.72
Rot. Bonds3

About (NE)-N-[(E)-1-(4-fluorophenyl)-2,4-dimethylpent-1-en-3-ylidene]hydroxylamine

(NE)-N-[(E)-1-(4-fluorophenyl)-2,4-dimethylpent-1-en-3-ylidene]hydroxylamine (PubChem CID 87251670) has the molecular formula C13H16FNO and a molecular weight of 221.28 g/mol. Its IUPAC name is (NE)-N-[(E)-1-(4-fluorophenyl)-2,4-dimethylpent-1-en-3-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(E)-1-(4-fluorophenyl)-2,4-dimethylpent-1-en-3-ylidene]hydroxylamine
PubChem CID87251670
Molecular FormulaC13H16FNO
Molecular Weight221.28 g/mol
Exact Mass221.12
IUPAC Name(NE)-N-[(E)-1-(4-fluorophenyl)-2,4-dimethylpent-1-en-3-ylidene]hydroxylamine
SMILESCC(=C\c1ccc(F)cc1)/C(=N/O)C(C)C
InChIInChI=1S/C13H16FNO/c1-9(2)13(15-16)10(3)8-11-4-6-12(14)7-5-11/h4-9,16H,1-3H3/b10-8+,15-13+
InChIKeyKHBHURZBJBAUPN-MZRBSKCNSA-N
XLogP3.72
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 53.72
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-[(E)-1-(4-fluorophenyl)-2,4-dimethylpent-1-en-3-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(E)-1-(4-fluorophenyl)-2,4-dimethylpent-1-en-3-ylidene]hydroxylamine (CID 87251670) is (NE)-N-[(E)-1-(4-fluorophenyl)-2,4-dimethylpent-1-en-3-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(E)-1-(4-fluorophenyl)-2,4-dimethylpent-1-en-3-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(E)-1-(4-fluorophenyl)-2,4-dimethylpent-1-en-3-ylidene]hydroxylamine is CC(=C\c1ccc(F)cc1)/C(=N/O)C(C)C.
What is the InChIKey of (NE)-N-[(E)-1-(4-fluorophenyl)-2,4-dimethylpent-1-en-3-ylidene]hydroxylamine?
The InChIKey is KHBHURZBJBAUPN-MZRBSKCNSA-N. The full InChI is InChI=1S/C13H16FNO/c1-9(2)13(15-16)10(3)8-11-4-6-12(14)7-5-11/h4-9,16H,1-3H3/b10-8+,15-13+.
What are the key properties of (NE)-N-[(E)-1-(4-fluorophenyl)-2,4-dimethylpent-1-en-3-ylidene]hydroxylamine?
(NE)-N-[(E)-1-(4-fluorophenyl)-2,4-dimethylpent-1-en-3-ylidene]hydroxylamine has a molecular weight of 221.28 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(E)-1-(4-fluorophenyl)-2,4-dimethylpent-1-en-3-ylidene]hydroxylamine is sourced from PubChem (CID 87251670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).