(NE)-N-[2,2,2-trifluoro-1-(3-methyl-2,3-dihydrothiophen-2-yl)ethylidene]hydroxylamine

C7H8F3NOS — CID 172943162

IUPAC(NE)-N-[2,2,2-trifluoro-1-(3-methyl-2,3-dihydrothiophen-2-yl)ethylidene]hydroxylamine
SMILESCC1C=CSC1/C(=N/O)C(F)(F)F
InChIInChI=1S/C7H8F3NOS/c1-4-2-3-13-5(4)6(11-12)7(8,9)10/h2-5,12H,1H3/b11-6-
InChIKeyFBMZMONEMDAIHT-WDZFZDKYSA-N
MW211.21 g/mol
LogP2.64
Rot. Bonds1

About (NE)-N-[2,2,2-trifluoro-1-(3-methyl-2,3-dihydrothiophen-2-yl)ethylidene]hydroxylamine

(NE)-N-[2,2,2-trifluoro-1-(3-methyl-2,3-dihydrothiophen-2-yl)ethylidene]hydroxylamine (PubChem CID 172943162) has the molecular formula C7H8F3NOS and a molecular weight of 211.21 g/mol. Its IUPAC name is (NE)-N-[2,2,2-trifluoro-1-(3-methyl-2,3-dihydrothiophen-2-yl)ethylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[2,2,2-trifluoro-1-(3-methyl-2,3-dihydrothiophen-2-yl)ethylidene]hydroxylamine
PubChem CID172943162
Molecular FormulaC7H8F3NOS
Molecular Weight211.21 g/mol
Exact Mass211.03
IUPAC Name(NE)-N-[2,2,2-trifluoro-1-(3-methyl-2,3-dihydrothiophen-2-yl)ethylidene]hydroxylamine
SMILESCC1C=CSC1/C(=N/O)C(F)(F)F
InChIInChI=1S/C7H8F3NOS/c1-4-2-3-13-5(4)6(11-12)7(8,9)10/h2-5,12H,1H3/b11-6-
InChIKeyFBMZMONEMDAIHT-WDZFZDKYSA-N
XLogP2.64
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.21
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2,2,2-trifluoro-1-(3-methyl-2,3-dihydrothiophen-2-yl)ethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[2,2,2-trifluoro-1-(3-methyl-2,3-dihydrothiophen-2-yl)ethylidene]hydroxylamine (CID 172943162) is (NE)-N-[2,2,2-trifluoro-1-(3-methyl-2,3-dihydrothiophen-2-yl)ethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[2,2,2-trifluoro-1-(3-methyl-2,3-dihydrothiophen-2-yl)ethylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[2,2,2-trifluoro-1-(3-methyl-2,3-dihydrothiophen-2-yl)ethylidene]hydroxylamine is CC1C=CSC1/C(=N/O)C(F)(F)F.
What is the InChIKey of (NE)-N-[2,2,2-trifluoro-1-(3-methyl-2,3-dihydrothiophen-2-yl)ethylidene]hydroxylamine?
The InChIKey is FBMZMONEMDAIHT-WDZFZDKYSA-N. The full InChI is InChI=1S/C7H8F3NOS/c1-4-2-3-13-5(4)6(11-12)7(8,9)10/h2-5,12H,1H3/b11-6-.
What are the key properties of (NE)-N-[2,2,2-trifluoro-1-(3-methyl-2,3-dihydrothiophen-2-yl)ethylidene]hydroxylamine?
(NE)-N-[2,2,2-trifluoro-1-(3-methyl-2,3-dihydrothiophen-2-yl)ethylidene]hydroxylamine has a molecular weight of 211.21 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[2,2,2-trifluoro-1-(3-methyl-2,3-dihydrothiophen-2-yl)ethylidene]hydroxylamine is sourced from PubChem (CID 172943162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).