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

C14H15F2NO — CID 11550569

IUPAC(NE)-N-[2-(3,4-difluorophenyl)-3-propylcyclopent-2-en-1-ylidene]hydroxylamine
SMILESCCCC1=C(c2ccc(F)c(F)c2)/C(=N/O)CC1
InChIInChI=1S/C14H15F2NO/c1-2-3-9-5-7-13(17-18)14(9)10-4-6-11(15)12(16)8-10/h4,6,8,18H,2-3,5,7H2,1H3/b17-13+
InChIKeyQRKSHQQCYXGMHS-GHRIWEEISA-N
MW251.28 g/mol
LogP4.14
Rot. Bonds3

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

(NE)-N-[2-(3,4-difluorophenyl)-3-propylcyclopent-2-en-1-ylidene]hydroxylamine (PubChem CID 11550569) has the molecular formula C14H15F2NO and a molecular weight of 251.28 g/mol. Its IUPAC name is (NE)-N-[2-(3,4-difluorophenyl)-3-propylcyclopent-2-en-1-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[2-(3,4-difluorophenyl)-3-propylcyclopent-2-en-1-ylidene]hydroxylamine
PubChem CID11550569
Molecular FormulaC14H15F2NO
Molecular Weight251.28 g/mol
Exact Mass251.11
IUPAC Name(NE)-N-[2-(3,4-difluorophenyl)-3-propylcyclopent-2-en-1-ylidene]hydroxylamine
SMILESCCCC1=C(c2ccc(F)c(F)c2)/C(=N/O)CC1
InChIInChI=1S/C14H15F2NO/c1-2-3-9-5-7-13(17-18)14(9)10-4-6-11(15)12(16)8-10/h4,6,8,18H,2-3,5,7H2,1H3/b17-13+
InChIKeyQRKSHQQCYXGMHS-GHRIWEEISA-N
XLogP4.14
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 54.14
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-propylcyclopent-2-en-1-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[2-(3,4-difluorophenyl)-3-propylcyclopent-2-en-1-ylidene]hydroxylamine (CID 11550569) is (NE)-N-[2-(3,4-difluorophenyl)-3-propylcyclopent-2-en-1-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[2-(3,4-difluorophenyl)-3-propylcyclopent-2-en-1-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[2-(3,4-difluorophenyl)-3-propylcyclopent-2-en-1-ylidene]hydroxylamine is CCCC1=C(c2ccc(F)c(F)c2)/C(=N/O)CC1.
What is the InChIKey of (NE)-N-[2-(3,4-difluorophenyl)-3-propylcyclopent-2-en-1-ylidene]hydroxylamine?
The InChIKey is QRKSHQQCYXGMHS-GHRIWEEISA-N. The full InChI is InChI=1S/C14H15F2NO/c1-2-3-9-5-7-13(17-18)14(9)10-4-6-11(15)12(16)8-10/h4,6,8,18H,2-3,5,7H2,1H3/b17-13+.
What are the key properties of (NE)-N-[2-(3,4-difluorophenyl)-3-propylcyclopent-2-en-1-ylidene]hydroxylamine?
(NE)-N-[2-(3,4-difluorophenyl)-3-propylcyclopent-2-en-1-ylidene]hydroxylamine has a molecular weight of 251.28 g/mol, XLogP of 4.14, 3 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-propylcyclopent-2-en-1-ylidene]hydroxylamine is sourced from PubChem (CID 11550569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).