5-[[(2,2-difluoro-2-phenylacetyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid

C16H15F2NO4 — CID 119222476

IUPAC5-[[(2,2-difluoro-2-phenylacetyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)C(F)(F)c2ccccc2)cc1C(=O)O
InChIInChI=1S/C16H15F2NO4/c1-10-13(14(20)21)8-12(23-10)9-19(2)15(22)16(17,18)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyOBTLVYXKBRYJDR-UHFFFAOYSA-N
MW323.30 g/mol
LogP3.04
Rot. Bonds5

About 5-[[(2,2-difluoro-2-phenylacetyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid

5-[[(2,2-difluoro-2-phenylacetyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 119222476) has the molecular formula C16H15F2NO4 and a molecular weight of 323.30 g/mol. Its IUPAC name is 5-[[(2,2-difluoro-2-phenylacetyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(2,2-difluoro-2-phenylacetyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID119222476
Molecular FormulaC16H15F2NO4
Molecular Weight323.30 g/mol
Exact Mass323.10
IUPAC Name5-[[(2,2-difluoro-2-phenylacetyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)C(F)(F)c2ccccc2)cc1C(=O)O
InChIInChI=1S/C16H15F2NO4/c1-10-13(14(20)21)8-12(23-10)9-19(2)15(22)16(17,18)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyOBTLVYXKBRYJDR-UHFFFAOYSA-N
XLogP3.04
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[[2-(3-fluorophenyl)-2-methylpropanoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222564
2-methyl-5-[[methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]furan-3-carboxylic acid
CID 75383714
2-methyl-5-[[methyl-(2-methylbenzoyl)amino]methyl]furan-3-carboxylic acid
CID 119222158
2-methyl-5-[[methyl-[2-(2-methylphenyl)acetyl]amino]methyl]furan-3-carboxylic acid
CID 119222717
2-methyl-5-[[methyl-[3-[4-(trifluoromethyl)phenyl]butanoyl]amino]methyl]furan-3-carboxylic acid
CID 119222812
2-methyl-5-[[methyl-[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]methyl]furan-3-carboxylic acid
CID 119221844
2-methyl-5-[[methyl-[(1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]methyl]furan-3-carboxylic acid
CID 125119372
2-methyl-5-[[methyl-(3-methylpyridine-2-carbonyl)amino]methyl]furan-3-carboxylic acid
CID 120522958
2-methyl-5-[[methyl-(6-methylpyridine-2-carbonyl)amino]methyl]furan-3-carboxylic acid
CID 119221765
5-[[(2,6-dimethoxybenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119942685
5-[[2-benzylsulfanylpropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222346
5-[[[(E)-3-(furan-2-yl)prop-2-enoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 75429253

Frequently Asked Questions

What is the IUPAC name of 5-[[(2,2-difluoro-2-phenylacetyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[(2,2-difluoro-2-phenylacetyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid (CID 119222476) is 5-[[(2,2-difluoro-2-phenylacetyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[(2,2-difluoro-2-phenylacetyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[(2,2-difluoro-2-phenylacetyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CN(C)C(=O)C(F)(F)c2ccccc2)cc1C(=O)O.
What is the InChIKey of 5-[[(2,2-difluoro-2-phenylacetyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is OBTLVYXKBRYJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO4/c1-10-13(14(20)21)8-12(23-10)9-19(2)15(22)16(17,18)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3,(H,20,21).
What are the key properties of 5-[[(2,2-difluoro-2-phenylacetyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[(2,2-difluoro-2-phenylacetyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 323.30 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2,2-difluoro-2-phenylacetyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 119222476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).