2-[5,6-difluoro-4-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial

C9H8F5NS — CID 123181672

IUPAC2-[5,6-difluoro-4-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial
SMILES[H]/N=C(\C=S)C1CC=C(C(F)(F)F)C(F)C1F
InChIInChI=1S/C9H8F5NS/c10-7-4(6(15)3-16)1-2-5(8(7)11)9(12,13)14/h2-4,7-8,15H,1H2/b15-6+
InChIKeyLCKWDKSFGBWUBS-GIDUJCDVSA-N
MW257.23 g/mol
LogP3.19
Rot. Bonds2

About 2-[5,6-difluoro-4-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial

2-[5,6-difluoro-4-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial (PubChem CID 123181672) has the molecular formula C9H8F5NS and a molecular weight of 257.23 g/mol. Its IUPAC name is 2-[5,6-difluoro-4-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial.

Molecular Properties

Compound Name2-[5,6-difluoro-4-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial
PubChem CID123181672
Molecular FormulaC9H8F5NS
Molecular Weight257.23 g/mol
Exact Mass257.03
IUPAC Name2-[5,6-difluoro-4-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial
SMILES[H]/N=C(\C=S)C1CC=C(C(F)(F)F)C(F)C1F
InChIInChI=1S/C9H8F5NS/c10-7-4(6(15)3-16)1-2-5(8(7)11)9(12,13)14/h2-4,7-8,15H,1H2/b15-6+
InChIKeyLCKWDKSFGBWUBS-GIDUJCDVSA-N
XLogP3.19
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.23
LogP ≤ 53.19
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-Imino-2-[3-(trifluoromethyl)cyclohex-3-en-1-yl]ethanethial
CID 123147005
2-Imino-3,6-dimethyl-5-(trifluoromethyl)hept-5-enethial
CID 123149871
2-[6-Fluoro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial
CID 123151686
2-Imino-2-[4-(trifluoromethyl)cyclohex-3-en-1-yl]ethanethial
CID 123174635
2-[6-Fluoro-5-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial
CID 123181089
2-[5-Chloro-4-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial
CID 123202653
2-[4-Fluoro-5-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial
CID 123235564
2-[3-Fluoro-4-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial
CID 123280269
2-(5,6-Difluorocyclohex-3-en-1-yl)-2-iminoethanethial
CID 123307784
2-(4-Fluorocyclohex-3-en-1-yl)-2-iminoethanethial
CID 123348970
2-[2-Fluoro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial
CID 123411086
2-[4-Chloro-5-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial
CID 123473065

Frequently Asked Questions

What is the IUPAC name of 2-[5,6-difluoro-4-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial?
The IUPAC name of 2-[5,6-difluoro-4-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial (CID 123181672) is 2-[5,6-difluoro-4-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial.
What is the SMILES notation for 2-[5,6-difluoro-4-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial?
The canonical SMILES for 2-[5,6-difluoro-4-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial is [H]/N=C(\C=S)C1CC=C(C(F)(F)F)C(F)C1F.
What is the InChIKey of 2-[5,6-difluoro-4-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial?
The InChIKey is LCKWDKSFGBWUBS-GIDUJCDVSA-N. The full InChI is InChI=1S/C9H8F5NS/c10-7-4(6(15)3-16)1-2-5(8(7)11)9(12,13)14/h2-4,7-8,15H,1H2/b15-6+.
What are the key properties of 2-[5,6-difluoro-4-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial?
2-[5,6-difluoro-4-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial has a molecular weight of 257.23 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,6-difluoro-4-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial is sourced from PubChem (CID 123181672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).