2-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid

C17H17F4NO5 — CID 146123359

IUPAC2-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1c(F)cccc1-c1ccc(CNC(C)C(=O)O)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H16FNO3.C2HF3O2/c1-9-12(4-3-5-13(9)16)14-7-6-11(20-14)8-17-10(2)15(18)19;3-2(4,5)1(6)7/h3-7,10,17H,8H2,1-2H3,(H,18,19);(H,6,7)
InChIKeyPQMLSCAAIHKBNW-UHFFFAOYSA-N
MW391.32 g/mol
LogP3.59
Rot. Bonds5

About 2-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid

2-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146123359) has the molecular formula C17H17F4NO5 and a molecular weight of 391.32 g/mol. Its IUPAC name is 2-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID146123359
Molecular FormulaC17H17F4NO5
Molecular Weight391.32 g/mol
Exact Mass391.10
IUPAC Name2-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1c(F)cccc1-c1ccc(CNC(C)C(=O)O)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H16FNO3.C2HF3O2/c1-9-12(4-3-5-13(9)16)14-7-6-11(20-14)8-17-10(2)15(18)19;3-2(4,5)1(6)7/h3-7,10,17H,8H2,1-2H3,(H,18,19);(H,6,7)
InChIKeyPQMLSCAAIHKBNW-UHFFFAOYSA-N
XLogP3.59
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.32
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid (CID 146123359) is 2-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid is Cc1c(F)cccc1-c1ccc(CNC(C)C(=O)O)o1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is PQMLSCAAIHKBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO3.C2HF3O2/c1-9-12(4-3-5-13(9)16)14-7-6-11(20-14)8-17-10(2)15(18)19;3-2(4,5)1(6)7/h3-7,10,17H,8H2,1-2H3,(H,18,19);(H,6,7).
What are the key properties of 2-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid?
2-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 391.32 g/mol, XLogP of 3.59, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-fluoro-2-methylphenyl)furan-2-yl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146123359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).