(NE)-N-[(E)-1-(4-fluoro-3-methylphenyl)-2-methylpent-1-en-3-ylidene]hydroxylamine

C13H16FNO — CID 87522699

IUPAC(NE)-N-[(E)-1-(4-fluoro-3-methylphenyl)-2-methylpent-1-en-3-ylidene]hydroxylamine
SMILESCCC(=N\O)/C(C)=C/c1ccc(F)c(C)c1
InChIInChI=1S/C13H16FNO/c1-4-13(15-16)10(3)8-11-5-6-12(14)9(2)7-11/h5-8,16H,4H2,1-3H3/b10-8+,15-13+
InChIKeyWRHHATMLNUQQTB-MZRBSKCNSA-N
MW221.27 g/mol
LogP3.78
Rot. Bonds3

About (NE)-N-[(E)-1-(4-fluoro-3-methylphenyl)-2-methylpent-1-en-3-ylidene]hydroxylamine

(NE)-N-[(E)-1-(4-fluoro-3-methylphenyl)-2-methylpent-1-en-3-ylidene]hydroxylamine (PubChem CID 87522699) has the molecular formula C13H16FNO and a molecular weight of 221.27 g/mol. Its IUPAC name is (NE)-N-[(E)-1-(4-fluoro-3-methylphenyl)-2-methylpent-1-en-3-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(E)-1-(4-fluoro-3-methylphenyl)-2-methylpent-1-en-3-ylidene]hydroxylamine
PubChem CID87522699
Molecular FormulaC13H16FNO
Molecular Weight221.27 g/mol
Exact Mass221.12
IUPAC Name(NE)-N-[(E)-1-(4-fluoro-3-methylphenyl)-2-methylpent-1-en-3-ylidene]hydroxylamine
SMILESCCC(=N\O)/C(C)=C/c1ccc(F)c(C)c1
InChIInChI=1S/C13H16FNO/c1-4-13(15-16)10(3)8-11-5-6-12(14)9(2)7-11/h5-8,16H,4H2,1-3H3/b10-8+,15-13+
InChIKeyWRHHATMLNUQQTB-MZRBSKCNSA-N
XLogP3.78
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.27
LogP ≤ 53.78
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-fluoro-3-methylphenyl)-2-methylpent-1-en-3-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(E)-1-(4-fluoro-3-methylphenyl)-2-methylpent-1-en-3-ylidene]hydroxylamine (CID 87522699) is (NE)-N-[(E)-1-(4-fluoro-3-methylphenyl)-2-methylpent-1-en-3-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(E)-1-(4-fluoro-3-methylphenyl)-2-methylpent-1-en-3-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(E)-1-(4-fluoro-3-methylphenyl)-2-methylpent-1-en-3-ylidene]hydroxylamine is CCC(=N\O)/C(C)=C/c1ccc(F)c(C)c1.
What is the InChIKey of (NE)-N-[(E)-1-(4-fluoro-3-methylphenyl)-2-methylpent-1-en-3-ylidene]hydroxylamine?
The InChIKey is WRHHATMLNUQQTB-MZRBSKCNSA-N. The full InChI is InChI=1S/C13H16FNO/c1-4-13(15-16)10(3)8-11-5-6-12(14)9(2)7-11/h5-8,16H,4H2,1-3H3/b10-8+,15-13+.
What are the key properties of (NE)-N-[(E)-1-(4-fluoro-3-methylphenyl)-2-methylpent-1-en-3-ylidene]hydroxylamine?
(NE)-N-[(E)-1-(4-fluoro-3-methylphenyl)-2-methylpent-1-en-3-ylidene]hydroxylamine has a molecular weight of 221.27 g/mol, XLogP of 3.78, 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-fluoro-3-methylphenyl)-2-methylpent-1-en-3-ylidene]hydroxylamine is sourced from PubChem (CID 87522699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).