4-methyl-N-[3-[(E)-3,3,3-trifluoroprop-1-enyl]sulfonylpropyl]pyridin-2-amine

C12H15F3N2O2S — CID 157420942

IUPAC4-methyl-N-[3-[(E)-3,3,3-trifluoroprop-1-enyl]sulfonylpropyl]pyridin-2-amine
SMILESCc1ccnc(NCCCS(=O)(=O)/C=C/C(F)(F)F)c1
InChIInChI=1S/C12H15F3N2O2S/c1-10-3-6-17-11(9-10)16-5-2-7-20(18,19)8-4-12(13,14)15/h3-4,6,8-9H,2,5,7H2,1H3,(H,16,17)/b8-4+
InChIKeyBPJYHAIEDGREKJ-XBXARRHUSA-N
MW308.33 g/mol
LogP2.68
Rot. Bonds6

About 4-methyl-N-[3-[(E)-3,3,3-trifluoroprop-1-enyl]sulfonylpropyl]pyridin-2-amine

4-methyl-N-[3-[(E)-3,3,3-trifluoroprop-1-enyl]sulfonylpropyl]pyridin-2-amine (PubChem CID 157420942) has the molecular formula C12H15F3N2O2S and a molecular weight of 308.33 g/mol. Its IUPAC name is 4-methyl-N-[3-[(E)-3,3,3-trifluoroprop-1-enyl]sulfonylpropyl]pyridin-2-amine.

Molecular Properties

Compound Name4-methyl-N-[3-[(E)-3,3,3-trifluoroprop-1-enyl]sulfonylpropyl]pyridin-2-amine
PubChem CID157420942
Molecular FormulaC12H15F3N2O2S
Molecular Weight308.33 g/mol
Exact Mass308.08
IUPAC Name4-methyl-N-[3-[(E)-3,3,3-trifluoroprop-1-enyl]sulfonylpropyl]pyridin-2-amine
SMILESCc1ccnc(NCCCS(=O)(=O)/C=C/C(F)(F)F)c1
InChIInChI=1S/C12H15F3N2O2S/c1-10-3-6-17-11(9-10)16-5-2-7-20(18,19)8-4-12(13,14)15/h3-4,6,8-9H,2,5,7H2,1H3,(H,16,17)/b8-4+
InChIKeyBPJYHAIEDGREKJ-XBXARRHUSA-N
XLogP2.68
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-[(E)-3,3,3-trifluoroprop-1-enyl]sulfonylpropyl]pyridin-2-amine?
The IUPAC name of 4-methyl-N-[3-[(E)-3,3,3-trifluoroprop-1-enyl]sulfonylpropyl]pyridin-2-amine (CID 157420942) is 4-methyl-N-[3-[(E)-3,3,3-trifluoroprop-1-enyl]sulfonylpropyl]pyridin-2-amine.
What is the SMILES notation for 4-methyl-N-[3-[(E)-3,3,3-trifluoroprop-1-enyl]sulfonylpropyl]pyridin-2-amine?
The canonical SMILES for 4-methyl-N-[3-[(E)-3,3,3-trifluoroprop-1-enyl]sulfonylpropyl]pyridin-2-amine is Cc1ccnc(NCCCS(=O)(=O)/C=C/C(F)(F)F)c1.
What is the InChIKey of 4-methyl-N-[3-[(E)-3,3,3-trifluoroprop-1-enyl]sulfonylpropyl]pyridin-2-amine?
The InChIKey is BPJYHAIEDGREKJ-XBXARRHUSA-N. The full InChI is InChI=1S/C12H15F3N2O2S/c1-10-3-6-17-11(9-10)16-5-2-7-20(18,19)8-4-12(13,14)15/h3-4,6,8-9H,2,5,7H2,1H3,(H,16,17)/b8-4+.
What are the key properties of 4-methyl-N-[3-[(E)-3,3,3-trifluoroprop-1-enyl]sulfonylpropyl]pyridin-2-amine?
4-methyl-N-[3-[(E)-3,3,3-trifluoroprop-1-enyl]sulfonylpropyl]pyridin-2-amine has a molecular weight of 308.33 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-[(E)-3,3,3-trifluoroprop-1-enyl]sulfonylpropyl]pyridin-2-amine is sourced from PubChem (CID 157420942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).