(NE)-N-[1-(5-methylthiophen-2-yl)ethylidene]hydroxylamine;2,2,2-trifluoro-1-(5-methylthiophen-2-yl)ethanamine

C14H17F3N2OS2 — CID 123945968

IUPAC(NE)-N-[1-(5-methylthiophen-2-yl)ethylidene]hydroxylamine;2,2,2-trifluoro-1-(5-methylthiophen-2-yl)ethanamine
SMILESC/C(=N\O)c1ccc(C)s1.Cc1ccc(C(N)C(F)(F)F)s1
InChIInChI=1S/C7H8F3NS.C7H9NOS/c1-4-2-3-5(12-4)6(11)7(8,9)10;1-5-3-4-7(10-5)6(2)8-9/h2-3,6H,11H2,1H3;3-4,9H,1-2H3/b;8-6+
InChIKeyOMLKCCBMSNXZDL-ZQGZPJDTSA-N
MW350.43 g/mol
LogP4.87
Rot. Bonds2

About (NE)-N-[1-(5-methylthiophen-2-yl)ethylidene]hydroxylamine;2,2,2-trifluoro-1-(5-methylthiophen-2-yl)ethanamine

(NE)-N-[1-(5-methylthiophen-2-yl)ethylidene]hydroxylamine;2,2,2-trifluoro-1-(5-methylthiophen-2-yl)ethanamine (PubChem CID 123945968) has the molecular formula C14H17F3N2OS2 and a molecular weight of 350.43 g/mol. Its IUPAC name is (NE)-N-[1-(5-methylthiophen-2-yl)ethylidene]hydroxylamine;2,2,2-trifluoro-1-(5-methylthiophen-2-yl)ethanamine.

Molecular Properties

Compound Name(NE)-N-[1-(5-methylthiophen-2-yl)ethylidene]hydroxylamine;2,2,2-trifluoro-1-(5-methylthiophen-2-yl)ethanamine
PubChem CID123945968
Molecular FormulaC14H17F3N2OS2
Molecular Weight350.43 g/mol
Exact Mass350.07
IUPAC Name(NE)-N-[1-(5-methylthiophen-2-yl)ethylidene]hydroxylamine;2,2,2-trifluoro-1-(5-methylthiophen-2-yl)ethanamine
SMILESC/C(=N\O)c1ccc(C)s1.Cc1ccc(C(N)C(F)(F)F)s1
InChIInChI=1S/C7H8F3NS.C7H9NOS/c1-4-2-3-5(12-4)6(11)7(8,9)10;1-5-3-4-7(10-5)6(2)8-9/h2-3,6H,11H2,1H3;3-4,9H,1-2H3/b;8-6+
InChIKeyOMLKCCBMSNXZDL-ZQGZPJDTSA-N
XLogP4.87
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[1-(5-methylthiophen-2-yl)ethylidene]hydroxylamine;2,2,2-trifluoro-1-(5-methylthiophen-2-yl)ethanamine?
The IUPAC name of (NE)-N-[1-(5-methylthiophen-2-yl)ethylidene]hydroxylamine;2,2,2-trifluoro-1-(5-methylthiophen-2-yl)ethanamine (CID 123945968) is (NE)-N-[1-(5-methylthiophen-2-yl)ethylidene]hydroxylamine;2,2,2-trifluoro-1-(5-methylthiophen-2-yl)ethanamine.
What is the SMILES notation for (NE)-N-[1-(5-methylthiophen-2-yl)ethylidene]hydroxylamine;2,2,2-trifluoro-1-(5-methylthiophen-2-yl)ethanamine?
The canonical SMILES for (NE)-N-[1-(5-methylthiophen-2-yl)ethylidene]hydroxylamine;2,2,2-trifluoro-1-(5-methylthiophen-2-yl)ethanamine is C/C(=N\O)c1ccc(C)s1.Cc1ccc(C(N)C(F)(F)F)s1.
What is the InChIKey of (NE)-N-[1-(5-methylthiophen-2-yl)ethylidene]hydroxylamine;2,2,2-trifluoro-1-(5-methylthiophen-2-yl)ethanamine?
The InChIKey is OMLKCCBMSNXZDL-ZQGZPJDTSA-N. The full InChI is InChI=1S/C7H8F3NS.C7H9NOS/c1-4-2-3-5(12-4)6(11)7(8,9)10;1-5-3-4-7(10-5)6(2)8-9/h2-3,6H,11H2,1H3;3-4,9H,1-2H3/b;8-6+.
What are the key properties of (NE)-N-[1-(5-methylthiophen-2-yl)ethylidene]hydroxylamine;2,2,2-trifluoro-1-(5-methylthiophen-2-yl)ethanamine?
(NE)-N-[1-(5-methylthiophen-2-yl)ethylidene]hydroxylamine;2,2,2-trifluoro-1-(5-methylthiophen-2-yl)ethanamine has a molecular weight of 350.43 g/mol, XLogP of 4.87, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-(5-methylthiophen-2-yl)ethylidene]hydroxylamine;2,2,2-trifluoro-1-(5-methylthiophen-2-yl)ethanamine is sourced from PubChem (CID 123945968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).