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

C9H8F5NS — CID 123570951

IUPAC2-[2,4-difluoro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial
SMILES[H]/N=C(\C=S)C1CCC(F)=C(C(F)(F)F)C1F
InChIInChI=1S/C9H8F5NS/c10-5-2-1-4(6(15)3-16)8(11)7(5)9(12,13)14/h3-4,8,15H,1-2H2/b15-6+
InChIKeyHAVYMEMZXNIDKI-GIDUJCDVSA-N
MW257.23 g/mol
LogP3.54
Rot. Bonds2

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

2-[2,4-difluoro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial (PubChem CID 123570951) has the molecular formula C9H8F5NS and a molecular weight of 257.23 g/mol. Its IUPAC name is 2-[2,4-difluoro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial.

Molecular Properties

Compound Name2-[2,4-difluoro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial
PubChem CID123570951
Molecular FormulaC9H8F5NS
Molecular Weight257.23 g/mol
Exact Mass257.03
IUPAC Name2-[2,4-difluoro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial
SMILES[H]/N=C(\C=S)C1CCC(F)=C(C(F)(F)F)C1F
InChIInChI=1S/C9H8F5NS/c10-5-2-1-4(6(15)3-16)8(11)7(5)9(12,13)14/h3-4,8,15H,1-2H2/b15-6+
InChIKeyHAVYMEMZXNIDKI-GIDUJCDVSA-N
XLogP3.54
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 ≤ 53.54
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-[2,4-difluoro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial?
The IUPAC name of 2-[2,4-difluoro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial (CID 123570951) is 2-[2,4-difluoro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial.
What is the SMILES notation for 2-[2,4-difluoro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial?
The canonical SMILES for 2-[2,4-difluoro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial is [H]/N=C(\C=S)C1CCC(F)=C(C(F)(F)F)C1F.
What is the InChIKey of 2-[2,4-difluoro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial?
The InChIKey is HAVYMEMZXNIDKI-GIDUJCDVSA-N. The full InChI is InChI=1S/C9H8F5NS/c10-5-2-1-4(6(15)3-16)8(11)7(5)9(12,13)14/h3-4,8,15H,1-2H2/b15-6+.
What are the key properties of 2-[2,4-difluoro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial?
2-[2,4-difluoro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial has a molecular weight of 257.23 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-difluoro-3-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial is sourced from PubChem (CID 123570951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).