buta-1,3-diene;ethane;6-methyl-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-amine

C20H25F3N2O — CID 144668108

IUPACbuta-1,3-diene;ethane;6-methyl-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-amine
SMILESC=CC=C.CC.Cc1nc(N)ccc1-c1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C14H13F3N2O.C4H6.C2H6/c1-9-12(5-6-13(18)19-9)10-3-2-4-11(7-10)20-8-14(15,16)17;1-3-4-2;1-2/h2-7H,8H2,1H3,(H2,18,19);3-4H,1-2H2;1-2H3
InChIKeyFWOCVDXGFSIQTK-UHFFFAOYSA-N
MW366.43 g/mol
LogP5.96
Rot. Bonds4

About buta-1,3-diene;ethane;6-methyl-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-amine

buta-1,3-diene;ethane;6-methyl-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-amine (PubChem CID 144668108) has the molecular formula C20H25F3N2O and a molecular weight of 366.43 g/mol. Its IUPAC name is buta-1,3-diene;ethane;6-methyl-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-amine.

Molecular Properties

Compound Namebuta-1,3-diene;ethane;6-methyl-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-amine
PubChem CID144668108
Molecular FormulaC20H25F3N2O
Molecular Weight366.43 g/mol
Exact Mass366.19
IUPAC Namebuta-1,3-diene;ethane;6-methyl-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-amine
SMILESC=CC=C.CC.Cc1nc(N)ccc1-c1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C14H13F3N2O.C4H6.C2H6/c1-9-12(5-6-13(18)19-9)10-3-2-4-11(7-10)20-8-14(15,16)17;1-3-4-2;1-2/h2-7H,8H2,1H3,(H2,18,19);3-4H,1-2H2;1-2H3
InChIKeyFWOCVDXGFSIQTK-UHFFFAOYSA-N
XLogP5.96
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.43
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;ethane;6-methyl-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-amine?
The IUPAC name of buta-1,3-diene;ethane;6-methyl-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-amine (CID 144668108) is buta-1,3-diene;ethane;6-methyl-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-amine.
What is the SMILES notation for buta-1,3-diene;ethane;6-methyl-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-amine?
The canonical SMILES for buta-1,3-diene;ethane;6-methyl-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-amine is C=CC=C.CC.Cc1nc(N)ccc1-c1cccc(OCC(F)(F)F)c1.
What is the InChIKey of buta-1,3-diene;ethane;6-methyl-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-amine?
The InChIKey is FWOCVDXGFSIQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O.C4H6.C2H6/c1-9-12(5-6-13(18)19-9)10-3-2-4-11(7-10)20-8-14(15,16)17;1-3-4-2;1-2/h2-7H,8H2,1H3,(H2,18,19);3-4H,1-2H2;1-2H3.
What are the key properties of buta-1,3-diene;ethane;6-methyl-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-amine?
buta-1,3-diene;ethane;6-methyl-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-amine has a molecular weight of 366.43 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;ethane;6-methyl-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-amine is sourced from PubChem (CID 144668108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).