(NE)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(4-methoxyphenyl)methylidene]hydroxylamine

C14H10ClF3N2O2 — CID 135473482

IUPAC(NE)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(4-methoxyphenyl)methylidene]hydroxylamine
SMILESCOc1ccc(/C(=N\O)c2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C14H10ClF3N2O2/c1-22-10-4-2-8(3-5-10)12(20-21)13-11(15)6-9(7-19-13)14(16,17)18/h2-7,21H,1H3/b20-12+
InChIKeyLXICDQJULNKEHC-UDWIEESQSA-N
MW330.69 g/mol
LogP3.99
Rot. Bonds3

About (NE)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(4-methoxyphenyl)methylidene]hydroxylamine

(NE)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(4-methoxyphenyl)methylidene]hydroxylamine (PubChem CID 135473482) has the molecular formula C14H10ClF3N2O2 and a molecular weight of 330.69 g/mol. Its IUPAC name is (NE)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(4-methoxyphenyl)methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(4-methoxyphenyl)methylidene]hydroxylamine
PubChem CID135473482
Molecular FormulaC14H10ClF3N2O2
Molecular Weight330.69 g/mol
Exact Mass330.04
IUPAC Name(NE)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(4-methoxyphenyl)methylidene]hydroxylamine
SMILESCOc1ccc(/C(=N\O)c2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C14H10ClF3N2O2/c1-22-10-4-2-8(3-5-10)12(20-21)13-11(15)6-9(7-19-13)14(16,17)18/h2-7,21H,1H3/b20-12+
InChIKeyLXICDQJULNKEHC-UDWIEESQSA-N
XLogP3.99
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.69
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(4-methoxyphenyl)methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(4-methoxyphenyl)methylidene]hydroxylamine (CID 135473482) is (NE)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(4-methoxyphenyl)methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(4-methoxyphenyl)methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(4-methoxyphenyl)methylidene]hydroxylamine is COc1ccc(/C(=N\O)c2ncc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of (NE)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(4-methoxyphenyl)methylidene]hydroxylamine?
The InChIKey is LXICDQJULNKEHC-UDWIEESQSA-N. The full InChI is InChI=1S/C14H10ClF3N2O2/c1-22-10-4-2-8(3-5-10)12(20-21)13-11(15)6-9(7-19-13)14(16,17)18/h2-7,21H,1H3/b20-12+.
What are the key properties of (NE)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(4-methoxyphenyl)methylidene]hydroxylamine?
(NE)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(4-methoxyphenyl)methylidene]hydroxylamine has a molecular weight of 330.69 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(4-methoxyphenyl)methylidene]hydroxylamine is sourced from PubChem (CID 135473482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).