6-fluoro-2-methylidene-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyridin-4-amine

C12H9F4N3S — CID 155002557

IUPAC6-fluoro-2-methylidene-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyridin-4-amine
SMILESC=C1NC(F)=CC(N)=C1Sc1cccnc1C(F)(F)F
InChIInChI=1S/C12H9F4N3S/c1-6-10(7(17)5-9(13)19-6)20-8-3-2-4-18-11(8)12(14,15)16/h2-5,19H,1,17H2
InChIKeyZXFWVHNHJYAJSN-UHFFFAOYSA-N
MW303.28 g/mol
LogP3.29
Rot. Bonds2

About 6-fluoro-2-methylidene-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyridin-4-amine

6-fluoro-2-methylidene-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyridin-4-amine (PubChem CID 155002557) has the molecular formula C12H9F4N3S and a molecular weight of 303.28 g/mol. Its IUPAC name is 6-fluoro-2-methylidene-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyridin-4-amine.

Molecular Properties

Compound Name6-fluoro-2-methylidene-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyridin-4-amine
PubChem CID155002557
Molecular FormulaC12H9F4N3S
Molecular Weight303.28 g/mol
Exact Mass303.05
IUPAC Name6-fluoro-2-methylidene-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyridin-4-amine
SMILESC=C1NC(F)=CC(N)=C1Sc1cccnc1C(F)(F)F
InChIInChI=1S/C12H9F4N3S/c1-6-10(7(17)5-9(13)19-6)20-8-3-2-4-18-11(8)12(14,15)16/h2-5,19H,1,17H2
InChIKeyZXFWVHNHJYAJSN-UHFFFAOYSA-N
XLogP3.29
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-methylidene-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyridin-4-amine?
The IUPAC name of 6-fluoro-2-methylidene-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyridin-4-amine (CID 155002557) is 6-fluoro-2-methylidene-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyridin-4-amine.
What is the SMILES notation for 6-fluoro-2-methylidene-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyridin-4-amine?
The canonical SMILES for 6-fluoro-2-methylidene-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyridin-4-amine is C=C1NC(F)=CC(N)=C1Sc1cccnc1C(F)(F)F.
What is the InChIKey of 6-fluoro-2-methylidene-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyridin-4-amine?
The InChIKey is ZXFWVHNHJYAJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F4N3S/c1-6-10(7(17)5-9(13)19-6)20-8-3-2-4-18-11(8)12(14,15)16/h2-5,19H,1,17H2.
What are the key properties of 6-fluoro-2-methylidene-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyridin-4-amine?
6-fluoro-2-methylidene-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyridin-4-amine has a molecular weight of 303.28 g/mol, XLogP of 3.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-methylidene-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyridin-4-amine is sourced from PubChem (CID 155002557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).