3-[[5-(2,6-difluorophenyl)furan-2-yl]methyl-methylamino]-2-methylpropanoic acid

C16H17F2NO3 — CID 122046913

IUPAC3-[[5-(2,6-difluorophenyl)furan-2-yl]methyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)Cc1ccc(-c2c(F)cccc2F)o1)C(=O)O
InChIInChI=1S/C16H17F2NO3/c1-10(16(20)21)8-19(2)9-11-6-7-14(22-11)15-12(17)4-3-5-13(15)18/h3-7,10H,8-9H2,1-2H3,(H,20,21)
InChIKeyPCKCHODDYJAVSX-UHFFFAOYSA-N
MW309.31 g/mol
LogP3.38
Rot. Bonds6

About 3-[[5-(2,6-difluorophenyl)furan-2-yl]methyl-methylamino]-2-methylpropanoic acid

3-[[5-(2,6-difluorophenyl)furan-2-yl]methyl-methylamino]-2-methylpropanoic acid (PubChem CID 122046913) has the molecular formula C16H17F2NO3 and a molecular weight of 309.31 g/mol. Its IUPAC name is 3-[[5-(2,6-difluorophenyl)furan-2-yl]methyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[5-(2,6-difluorophenyl)furan-2-yl]methyl-methylamino]-2-methylpropanoic acid
PubChem CID122046913
Molecular FormulaC16H17F2NO3
Molecular Weight309.31 g/mol
Exact Mass309.12
IUPAC Name3-[[5-(2,6-difluorophenyl)furan-2-yl]methyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)Cc1ccc(-c2c(F)cccc2F)o1)C(=O)O
InChIInChI=1S/C16H17F2NO3/c1-10(16(20)21)8-19(2)9-11-6-7-14(22-11)15-12(17)4-3-5-13(15)18/h3-7,10H,8-9H2,1-2H3,(H,20,21)
InChIKeyPCKCHODDYJAVSX-UHFFFAOYSA-N
XLogP3.38
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[5-(2,6-difluorophenyl)furan-2-yl]methylamino]-3-methylbutanoic acid
CID 120510557
3-[(2-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 61412681
3-[(2,4-difluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 62197976
3-[(2,6-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 55007398
3-[(5,6-dimethyl-1-benzofuran-2-yl)methyl-methylamino]-2-methylpropanoic acid
CID 122046908
2-[[5-(4-fluorophenyl)furan-2-yl]methyl-methylamino]propanoic acid
CID 122036744
3-[(3-fluoro-2-methylbenzoyl)-methylamino]-2-methylpropanoic acid
CID 122107756
3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl-methylamino]-2-methylpropanoic acid
CID 122047013
3-[(2,6-difluoro-3-iodophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 122047064
2-[methyl-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]propanoic acid
CID 122036729
2-methyl-3-[methyl-[(2-methylpyrazol-3-yl)methyl]amino]propanoic acid
CID 65067288
2-acetamido-3-[methyl-[(5-methylfuran-2-yl)methyl]amino]propanoic acid
CID 64581916

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2,6-difluorophenyl)furan-2-yl]methyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[5-(2,6-difluorophenyl)furan-2-yl]methyl-methylamino]-2-methylpropanoic acid (CID 122046913) is 3-[[5-(2,6-difluorophenyl)furan-2-yl]methyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[5-(2,6-difluorophenyl)furan-2-yl]methyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[5-(2,6-difluorophenyl)furan-2-yl]methyl-methylamino]-2-methylpropanoic acid is CC(CN(C)Cc1ccc(-c2c(F)cccc2F)o1)C(=O)O.
What is the InChIKey of 3-[[5-(2,6-difluorophenyl)furan-2-yl]methyl-methylamino]-2-methylpropanoic acid?
The InChIKey is PCKCHODDYJAVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NO3/c1-10(16(20)21)8-19(2)9-11-6-7-14(22-11)15-12(17)4-3-5-13(15)18/h3-7,10H,8-9H2,1-2H3,(H,20,21).
What are the key properties of 3-[[5-(2,6-difluorophenyl)furan-2-yl]methyl-methylamino]-2-methylpropanoic acid?
3-[[5-(2,6-difluorophenyl)furan-2-yl]methyl-methylamino]-2-methylpropanoic acid has a molecular weight of 309.31 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2,6-difluorophenyl)furan-2-yl]methyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122046913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).