2-[3-fluoro-4-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial

C9H9F4NS — CID 123280269

IUPAC2-[3-fluoro-4-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial
SMILES[H]/N=C(\C=S)C1CCC(C(F)(F)F)=C(F)C1
InChIInChI=1S/C9H9F4NS/c10-7-3-5(8(14)4-15)1-2-6(7)9(11,12)13/h4-5,14H,1-3H2/b14-8+
InChIKeyNABFRZYUXMIVLA-RIYZIHGNSA-N
MW239.24 g/mol
LogP3.59
Rot. Bonds2

About 2-[3-fluoro-4-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial

2-[3-fluoro-4-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial (PubChem CID 123280269) has the molecular formula C9H9F4NS and a molecular weight of 239.24 g/mol. Its IUPAC name is 2-[3-fluoro-4-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial.

Molecular Properties

Compound Name2-[3-fluoro-4-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial
PubChem CID123280269
Molecular FormulaC9H9F4NS
Molecular Weight239.24 g/mol
Exact Mass239.04
IUPAC Name2-[3-fluoro-4-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial
SMILES[H]/N=C(\C=S)C1CCC(C(F)(F)F)=C(F)C1
InChIInChI=1S/C9H9F4NS/c10-7-3-5(8(14)4-15)1-2-6(7)9(11,12)13/h4-5,14H,1-3H2/b14-8+
InChIKeyNABFRZYUXMIVLA-RIYZIHGNSA-N
XLogP3.59
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial?
The IUPAC name of 2-[3-fluoro-4-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial (CID 123280269) is 2-[3-fluoro-4-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial.
What is the SMILES notation for 2-[3-fluoro-4-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial?
The canonical SMILES for 2-[3-fluoro-4-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial is [H]/N=C(\C=S)C1CCC(C(F)(F)F)=C(F)C1.
What is the InChIKey of 2-[3-fluoro-4-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial?
The InChIKey is NABFRZYUXMIVLA-RIYZIHGNSA-N. The full InChI is InChI=1S/C9H9F4NS/c10-7-3-5(8(14)4-15)1-2-6(7)9(11,12)13/h4-5,14H,1-3H2/b14-8+.
What are the key properties of 2-[3-fluoro-4-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial?
2-[3-fluoro-4-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial has a molecular weight of 239.24 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial is sourced from PubChem (CID 123280269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).