(NE)-N-[[4-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]methylidene]hydroxylamine

C11H18F3N3O2S — CID 137255403

IUPAC(NE)-N-[[4-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]methylidene]hydroxylamine
SMILESCS(C)(C)CCOCn1cc(C(F)(F)F)nc1/C=N/O
InChIInChI=1S/C11H18F3N3O2S/c1-20(2,3)5-4-19-8-17-7-9(11(12,13)14)16-10(17)6-15-18/h6-7,18H,4-5,8H2,1-3H3/b15-6+
InChIKeyLGENWXAEDUYYHK-GIDUJCDVSA-N
MW313.35 g/mol
LogP2.38
Rot. Bonds6

About (NE)-N-[[4-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]methylidene]hydroxylamine

(NE)-N-[[4-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]methylidene]hydroxylamine (PubChem CID 137255403) has the molecular formula C11H18F3N3O2S and a molecular weight of 313.35 g/mol. Its IUPAC name is (NE)-N-[[4-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[4-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]methylidene]hydroxylamine
PubChem CID137255403
Molecular FormulaC11H18F3N3O2S
Molecular Weight313.35 g/mol
Exact Mass313.11
IUPAC Name(NE)-N-[[4-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]methylidene]hydroxylamine
SMILESCS(C)(C)CCOCn1cc(C(F)(F)F)nc1/C=N/O
InChIInChI=1S/C11H18F3N3O2S/c1-20(2,3)5-4-19-8-17-7-9(11(12,13)14)16-10(17)6-15-18/h6-7,18H,4-5,8H2,1-3H3/b15-6+
InChIKeyLGENWXAEDUYYHK-GIDUJCDVSA-N
XLogP2.38
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[4-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[4-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]methylidene]hydroxylamine (CID 137255403) is (NE)-N-[[4-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[4-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[4-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]methylidene]hydroxylamine is CS(C)(C)CCOCn1cc(C(F)(F)F)nc1/C=N/O.
What is the InChIKey of (NE)-N-[[4-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]methylidene]hydroxylamine?
The InChIKey is LGENWXAEDUYYHK-GIDUJCDVSA-N. The full InChI is InChI=1S/C11H18F3N3O2S/c1-20(2,3)5-4-19-8-17-7-9(11(12,13)14)16-10(17)6-15-18/h6-7,18H,4-5,8H2,1-3H3/b15-6+.
What are the key properties of (NE)-N-[[4-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]methylidene]hydroxylamine?
(NE)-N-[[4-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]methylidene]hydroxylamine has a molecular weight of 313.35 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[4-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]methylidene]hydroxylamine is sourced from PubChem (CID 137255403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).