(2E)-2-fluoro-N-methyl-4-(trifluoromethyl)penta-2,4-dienethioamide

C7H7F4NS — CID 142972831

IUPAC(2E)-2-fluoro-N-methyl-4-(trifluoromethyl)penta-2,4-dienethioamide
SMILESC=C(/C=C(/F)C(=S)NC)C(F)(F)F
InChIInChI=1S/C7H7F4NS/c1-4(7(9,10)11)3-5(8)6(13)12-2/h3H,1H2,2H3,(H,12,13)/b5-3+
InChIKeyUSIKJAFWXUXPPW-HWKANZROSA-N
MW213.20 g/mol
LogP2.51
Rot. Bonds2

About (2E)-2-fluoro-N-methyl-4-(trifluoromethyl)penta-2,4-dienethioamide

(2E)-2-fluoro-N-methyl-4-(trifluoromethyl)penta-2,4-dienethioamide (PubChem CID 142972831) has the molecular formula C7H7F4NS and a molecular weight of 213.20 g/mol. Its IUPAC name is (2E)-2-fluoro-N-methyl-4-(trifluoromethyl)penta-2,4-dienethioamide.

Molecular Properties

Compound Name(2E)-2-fluoro-N-methyl-4-(trifluoromethyl)penta-2,4-dienethioamide
PubChem CID142972831
Molecular FormulaC7H7F4NS
Molecular Weight213.20 g/mol
Exact Mass213.02
IUPAC Name(2E)-2-fluoro-N-methyl-4-(trifluoromethyl)penta-2,4-dienethioamide
SMILESC=C(/C=C(/F)C(=S)NC)C(F)(F)F
InChIInChI=1S/C7H7F4NS/c1-4(7(9,10)11)3-5(8)6(13)12-2/h3H,1H2,2H3,(H,12,13)/b5-3+
InChIKeyUSIKJAFWXUXPPW-HWKANZROSA-N
XLogP2.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-fluoro-N-methyl-4-(trifluoromethyl)penta-2,4-dienethioamide?
The IUPAC name of (2E)-2-fluoro-N-methyl-4-(trifluoromethyl)penta-2,4-dienethioamide (CID 142972831) is (2E)-2-fluoro-N-methyl-4-(trifluoromethyl)penta-2,4-dienethioamide.
What is the SMILES notation for (2E)-2-fluoro-N-methyl-4-(trifluoromethyl)penta-2,4-dienethioamide?
The canonical SMILES for (2E)-2-fluoro-N-methyl-4-(trifluoromethyl)penta-2,4-dienethioamide is C=C(/C=C(/F)C(=S)NC)C(F)(F)F.
What is the InChIKey of (2E)-2-fluoro-N-methyl-4-(trifluoromethyl)penta-2,4-dienethioamide?
The InChIKey is USIKJAFWXUXPPW-HWKANZROSA-N. The full InChI is InChI=1S/C7H7F4NS/c1-4(7(9,10)11)3-5(8)6(13)12-2/h3H,1H2,2H3,(H,12,13)/b5-3+.
What are the key properties of (2E)-2-fluoro-N-methyl-4-(trifluoromethyl)penta-2,4-dienethioamide?
(2E)-2-fluoro-N-methyl-4-(trifluoromethyl)penta-2,4-dienethioamide has a molecular weight of 213.20 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-fluoro-N-methyl-4-(trifluoromethyl)penta-2,4-dienethioamide is sourced from PubChem (CID 142972831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).