2-[4-(3-fluoro-2-methylphenyl)triazol-1-yl]-N,N-dimethyl-1-(5-methylfuran-2-yl)ethanamine

C18H21FN4O — CID 72857759

IUPAC2-[4-(3-fluoro-2-methylphenyl)triazol-1-yl]-N,N-dimethyl-1-(5-methylfuran-2-yl)ethanamine
SMILESCc1ccc(C(Cn2cc(-c3cccc(F)c3C)nn2)N(C)C)o1
InChIInChI=1S/C18H21FN4O/c1-12-8-9-18(24-12)17(22(3)4)11-23-10-16(20-21-23)14-6-5-7-15(19)13(14)2/h5-10,17H,11H2,1-4H3
InChIKeyCDHCAZBGFKVEMV-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.60
Rot. Bonds5

About 2-[4-(3-fluoro-2-methylphenyl)triazol-1-yl]-N,N-dimethyl-1-(5-methylfuran-2-yl)ethanamine

2-[4-(3-fluoro-2-methylphenyl)triazol-1-yl]-N,N-dimethyl-1-(5-methylfuran-2-yl)ethanamine (PubChem CID 72857759) has the molecular formula C18H21FN4O and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-[4-(3-fluoro-2-methylphenyl)triazol-1-yl]-N,N-dimethyl-1-(5-methylfuran-2-yl)ethanamine.

Molecular Properties

Compound Name2-[4-(3-fluoro-2-methylphenyl)triazol-1-yl]-N,N-dimethyl-1-(5-methylfuran-2-yl)ethanamine
PubChem CID72857759
Molecular FormulaC18H21FN4O
Molecular Weight328.39 g/mol
Exact Mass328.17
IUPAC Name2-[4-(3-fluoro-2-methylphenyl)triazol-1-yl]-N,N-dimethyl-1-(5-methylfuran-2-yl)ethanamine
SMILESCc1ccc(C(Cn2cc(-c3cccc(F)c3C)nn2)N(C)C)o1
InChIInChI=1S/C18H21FN4O/c1-12-8-9-18(24-12)17(22(3)4)11-23-10-16(20-21-23)14-6-5-7-15(19)13(14)2/h5-10,17H,11H2,1-4H3
InChIKeyCDHCAZBGFKVEMV-UHFFFAOYSA-N
XLogP3.60
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluoro-2-methylphenyl)triazol-1-yl]-N,N-dimethyl-1-(5-methylfuran-2-yl)ethanamine?
The IUPAC name of 2-[4-(3-fluoro-2-methylphenyl)triazol-1-yl]-N,N-dimethyl-1-(5-methylfuran-2-yl)ethanamine (CID 72857759) is 2-[4-(3-fluoro-2-methylphenyl)triazol-1-yl]-N,N-dimethyl-1-(5-methylfuran-2-yl)ethanamine.
What is the SMILES notation for 2-[4-(3-fluoro-2-methylphenyl)triazol-1-yl]-N,N-dimethyl-1-(5-methylfuran-2-yl)ethanamine?
The canonical SMILES for 2-[4-(3-fluoro-2-methylphenyl)triazol-1-yl]-N,N-dimethyl-1-(5-methylfuran-2-yl)ethanamine is Cc1ccc(C(Cn2cc(-c3cccc(F)c3C)nn2)N(C)C)o1.
What is the InChIKey of 2-[4-(3-fluoro-2-methylphenyl)triazol-1-yl]-N,N-dimethyl-1-(5-methylfuran-2-yl)ethanamine?
The InChIKey is CDHCAZBGFKVEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O/c1-12-8-9-18(24-12)17(22(3)4)11-23-10-16(20-21-23)14-6-5-7-15(19)13(14)2/h5-10,17H,11H2,1-4H3.
What are the key properties of 2-[4-(3-fluoro-2-methylphenyl)triazol-1-yl]-N,N-dimethyl-1-(5-methylfuran-2-yl)ethanamine?
2-[4-(3-fluoro-2-methylphenyl)triazol-1-yl]-N,N-dimethyl-1-(5-methylfuran-2-yl)ethanamine has a molecular weight of 328.39 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluoro-2-methylphenyl)triazol-1-yl]-N,N-dimethyl-1-(5-methylfuran-2-yl)ethanamine is sourced from PubChem (CID 72857759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).