(NE)-N-[2-(3,4-difluorophenyl)-3-ethylcyclopent-2-en-1-ylidene]hydroxylamine

C13H13F2NO — CID 11579567

IUPAC(NE)-N-[2-(3,4-difluorophenyl)-3-ethylcyclopent-2-en-1-ylidene]hydroxylamine
SMILESCCC1=C(c2ccc(F)c(F)c2)/C(=N/O)CC1
InChIInChI=1S/C13H13F2NO/c1-2-8-4-6-12(16-17)13(8)9-3-5-10(14)11(15)7-9/h3,5,7,17H,2,4,6H2,1H3/b16-12+
InChIKeyQEVVYQTWYAPCTR-FOWTUZBSSA-N
MW237.25 g/mol
LogP3.75
Rot. Bonds2

About (NE)-N-[2-(3,4-difluorophenyl)-3-ethylcyclopent-2-en-1-ylidene]hydroxylamine

(NE)-N-[2-(3,4-difluorophenyl)-3-ethylcyclopent-2-en-1-ylidene]hydroxylamine (PubChem CID 11579567) has the molecular formula C13H13F2NO and a molecular weight of 237.25 g/mol. Its IUPAC name is (NE)-N-[2-(3,4-difluorophenyl)-3-ethylcyclopent-2-en-1-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[2-(3,4-difluorophenyl)-3-ethylcyclopent-2-en-1-ylidene]hydroxylamine
PubChem CID11579567
Molecular FormulaC13H13F2NO
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name(NE)-N-[2-(3,4-difluorophenyl)-3-ethylcyclopent-2-en-1-ylidene]hydroxylamine
SMILESCCC1=C(c2ccc(F)c(F)c2)/C(=N/O)CC1
InChIInChI=1S/C13H13F2NO/c1-2-8-4-6-12(16-17)13(8)9-3-5-10(14)11(15)7-9/h3,5,7,17H,2,4,6H2,1H3/b16-12+
InChIKeyQEVVYQTWYAPCTR-FOWTUZBSSA-N
XLogP3.75
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 53.75
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-[2-(3,4-difluorophenyl)-3-ethylcyclopent-2-en-1-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[2-(3,4-difluorophenyl)-3-ethylcyclopent-2-en-1-ylidene]hydroxylamine (CID 11579567) is (NE)-N-[2-(3,4-difluorophenyl)-3-ethylcyclopent-2-en-1-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[2-(3,4-difluorophenyl)-3-ethylcyclopent-2-en-1-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[2-(3,4-difluorophenyl)-3-ethylcyclopent-2-en-1-ylidene]hydroxylamine is CCC1=C(c2ccc(F)c(F)c2)/C(=N/O)CC1.
What is the InChIKey of (NE)-N-[2-(3,4-difluorophenyl)-3-ethylcyclopent-2-en-1-ylidene]hydroxylamine?
The InChIKey is QEVVYQTWYAPCTR-FOWTUZBSSA-N. The full InChI is InChI=1S/C13H13F2NO/c1-2-8-4-6-12(16-17)13(8)9-3-5-10(14)11(15)7-9/h3,5,7,17H,2,4,6H2,1H3/b16-12+.
What are the key properties of (NE)-N-[2-(3,4-difluorophenyl)-3-ethylcyclopent-2-en-1-ylidene]hydroxylamine?
(NE)-N-[2-(3,4-difluorophenyl)-3-ethylcyclopent-2-en-1-ylidene]hydroxylamine has a molecular weight of 237.25 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[2-(3,4-difluorophenyl)-3-ethylcyclopent-2-en-1-ylidene]hydroxylamine is sourced from PubChem (CID 11579567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).