1-(2,3-dihydrothiophen-2-yl)-2,2,2-trifluoroethanimine

C6H6F3NS — CID 89098959

IUPAC1-(2,3-dihydrothiophen-2-yl)-2,2,2-trifluoroethanimine
SMILES[H]/N=C(\C1CC=CS1)C(F)(F)F
InChIInChI=1S/C6H6F3NS/c7-6(8,9)5(10)4-2-1-3-11-4/h1,3-4,10H,2H2/b10-5+
InChIKeyMXKQNNIVAQDIEO-BJMVGYQFSA-N
MW181.18 g/mol
LogP2.59
Rot. Bonds1

About 1-(2,3-dihydrothiophen-2-yl)-2,2,2-trifluoroethanimine

1-(2,3-dihydrothiophen-2-yl)-2,2,2-trifluoroethanimine (PubChem CID 89098959) has the molecular formula C6H6F3NS and a molecular weight of 181.18 g/mol. Its IUPAC name is 1-(2,3-dihydrothiophen-2-yl)-2,2,2-trifluoroethanimine.

Molecular Properties

Compound Name1-(2,3-dihydrothiophen-2-yl)-2,2,2-trifluoroethanimine
PubChem CID89098959
Molecular FormulaC6H6F3NS
Molecular Weight181.18 g/mol
Exact Mass181.02
IUPAC Name1-(2,3-dihydrothiophen-2-yl)-2,2,2-trifluoroethanimine
SMILES[H]/N=C(\C1CC=CS1)C(F)(F)F
InChIInChI=1S/C6H6F3NS/c7-6(8,9)5(10)4-2-1-3-11-4/h1,3-4,10H,2H2/b10-5+
InChIKeyMXKQNNIVAQDIEO-BJMVGYQFSA-N
XLogP2.59
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.18
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydrothiophen-2-yl)-2,2,2-trifluoroethanimine?
The IUPAC name of 1-(2,3-dihydrothiophen-2-yl)-2,2,2-trifluoroethanimine (CID 89098959) is 1-(2,3-dihydrothiophen-2-yl)-2,2,2-trifluoroethanimine.
What is the SMILES notation for 1-(2,3-dihydrothiophen-2-yl)-2,2,2-trifluoroethanimine?
The canonical SMILES for 1-(2,3-dihydrothiophen-2-yl)-2,2,2-trifluoroethanimine is [H]/N=C(\C1CC=CS1)C(F)(F)F.
What is the InChIKey of 1-(2,3-dihydrothiophen-2-yl)-2,2,2-trifluoroethanimine?
The InChIKey is MXKQNNIVAQDIEO-BJMVGYQFSA-N. The full InChI is InChI=1S/C6H6F3NS/c7-6(8,9)5(10)4-2-1-3-11-4/h1,3-4,10H,2H2/b10-5+.
What are the key properties of 1-(2,3-dihydrothiophen-2-yl)-2,2,2-trifluoroethanimine?
1-(2,3-dihydrothiophen-2-yl)-2,2,2-trifluoroethanimine has a molecular weight of 181.18 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydrothiophen-2-yl)-2,2,2-trifluoroethanimine is sourced from PubChem (CID 89098959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).