N-[[2-fluoro-4-(furan-2-yl)phenyl]methyl]-1-(1,2,5-trimethylimidazol-4-yl)ethanamine;2,2,2-trifluoroacetic acid

C21H23F4N3O3 — CID 166315187

IUPACN-[[2-fluoro-4-(furan-2-yl)phenyl]methyl]-1-(1,2,5-trimethylimidazol-4-yl)ethanamine;2,2,2-trifluoroacetic acid
SMILESCc1nc(C(C)NCc2ccc(-c3ccco3)cc2F)c(C)n1C.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22FN3O.C2HF3O2/c1-12(19-13(2)23(4)14(3)22-19)21-11-16-8-7-15(10-17(16)20)18-6-5-9-24-18;3-2(4,5)1(6)7/h5-10,12,21H,11H2,1-4H3;(H,6,7)
InChIKeySUPYPSPMIVWFRC-UHFFFAOYSA-N
MW441.43 g/mol
LogP4.92
Rot. Bonds5

About N-[[2-fluoro-4-(furan-2-yl)phenyl]methyl]-1-(1,2,5-trimethylimidazol-4-yl)ethanamine;2,2,2-trifluoroacetic acid

N-[[2-fluoro-4-(furan-2-yl)phenyl]methyl]-1-(1,2,5-trimethylimidazol-4-yl)ethanamine;2,2,2-trifluoroacetic acid (PubChem CID 166315187) has the molecular formula C21H23F4N3O3 and a molecular weight of 441.43 g/mol. Its IUPAC name is N-[[2-fluoro-4-(furan-2-yl)phenyl]methyl]-1-(1,2,5-trimethylimidazol-4-yl)ethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[2-fluoro-4-(furan-2-yl)phenyl]methyl]-1-(1,2,5-trimethylimidazol-4-yl)ethanamine;2,2,2-trifluoroacetic acid
PubChem CID166315187
Molecular FormulaC21H23F4N3O3
Molecular Weight441.43 g/mol
Exact Mass441.17
IUPAC NameN-[[2-fluoro-4-(furan-2-yl)phenyl]methyl]-1-(1,2,5-trimethylimidazol-4-yl)ethanamine;2,2,2-trifluoroacetic acid
SMILESCc1nc(C(C)NCc2ccc(-c3ccco3)cc2F)c(C)n1C.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22FN3O.C2HF3O2/c1-12(19-13(2)23(4)14(3)22-19)21-11-16-8-7-15(10-17(16)20)18-6-5-9-24-18;3-2(4,5)1(6)7/h5-10,12,21H,11H2,1-4H3;(H,6,7)
InChIKeySUPYPSPMIVWFRC-UHFFFAOYSA-N
XLogP4.92
TPSA80.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-(furan-2-yl)phenyl]methyl]-1-(1,2,5-trimethylimidazol-4-yl)ethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[2-fluoro-4-(furan-2-yl)phenyl]methyl]-1-(1,2,5-trimethylimidazol-4-yl)ethanamine;2,2,2-trifluoroacetic acid (CID 166315187) is N-[[2-fluoro-4-(furan-2-yl)phenyl]methyl]-1-(1,2,5-trimethylimidazol-4-yl)ethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[2-fluoro-4-(furan-2-yl)phenyl]methyl]-1-(1,2,5-trimethylimidazol-4-yl)ethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[2-fluoro-4-(furan-2-yl)phenyl]methyl]-1-(1,2,5-trimethylimidazol-4-yl)ethanamine;2,2,2-trifluoroacetic acid is Cc1nc(C(C)NCc2ccc(-c3ccco3)cc2F)c(C)n1C.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[2-fluoro-4-(furan-2-yl)phenyl]methyl]-1-(1,2,5-trimethylimidazol-4-yl)ethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is SUPYPSPMIVWFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O.C2HF3O2/c1-12(19-13(2)23(4)14(3)22-19)21-11-16-8-7-15(10-17(16)20)18-6-5-9-24-18;3-2(4,5)1(6)7/h5-10,12,21H,11H2,1-4H3;(H,6,7).
What are the key properties of N-[[2-fluoro-4-(furan-2-yl)phenyl]methyl]-1-(1,2,5-trimethylimidazol-4-yl)ethanamine;2,2,2-trifluoroacetic acid?
N-[[2-fluoro-4-(furan-2-yl)phenyl]methyl]-1-(1,2,5-trimethylimidazol-4-yl)ethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 441.43 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-4-(furan-2-yl)phenyl]methyl]-1-(1,2,5-trimethylimidazol-4-yl)ethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166315187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).