4,4,4-trifluoro-3-[[[2-(2-methyl-1-benzofuran-3-yl)acetyl]amino]methyl]butanoic acid

C16H16F3NO4 — CID 167869160

IUPAC4,4,4-trifluoro-3-[[[2-(2-methyl-1-benzofuran-3-yl)acetyl]amino]methyl]butanoic acid
SMILESCc1oc2ccccc2c1CC(=O)NCC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C16H16F3NO4/c1-9-12(11-4-2-3-5-13(11)24-9)7-14(21)20-8-10(6-15(22)23)16(17,18)19/h2-5,10H,6-8H2,1H3,(H,20,21)(H,22,23)
InChIKeyVCVWDSWPTKKJST-UHFFFAOYSA-N
MW343.30 g/mol
LogP3.05
Rot. Bonds6

About 4,4,4-trifluoro-3-[[[2-(2-methyl-1-benzofuran-3-yl)acetyl]amino]methyl]butanoic acid

4,4,4-trifluoro-3-[[[2-(2-methyl-1-benzofuran-3-yl)acetyl]amino]methyl]butanoic acid (PubChem CID 167869160) has the molecular formula C16H16F3NO4 and a molecular weight of 343.30 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-[[[2-(2-methyl-1-benzofuran-3-yl)acetyl]amino]methyl]butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-[[[2-(2-methyl-1-benzofuran-3-yl)acetyl]amino]methyl]butanoic acid
PubChem CID167869160
Molecular FormulaC16H16F3NO4
Molecular Weight343.30 g/mol
Exact Mass343.10
IUPAC Name4,4,4-trifluoro-3-[[[2-(2-methyl-1-benzofuran-3-yl)acetyl]amino]methyl]butanoic acid
SMILESCc1oc2ccccc2c1CC(=O)NCC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C16H16F3NO4/c1-9-12(11-4-2-3-5-13(11)24-9)7-14(21)20-8-10(6-15(22)23)16(17,18)19/h2-5,10H,6-8H2,1H3,(H,20,21)(H,22,23)
InChIKeyVCVWDSWPTKKJST-UHFFFAOYSA-N
XLogP3.05
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4,4,4-trifluoro-3-[[[2-(2-methyl-1-benzofuran-3-yl)acetyl]amino]methyl]butanoic acid with MolForge

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Related Compounds

2-(2-methyl-1-benzofuran-3-yl)acetyl chloride
CID 142975043
2,2-dimethyl-3-(2-methyl-1-benzofuran-3-yl)propanoic acid
CID 116987382
2-methyl-3-(2,2,2-trifluoroethyl)-1-benzofuran
CID 175141067
4-[(2-benzo[e][1]benzofuran-2-ylacetyl)amino]-3-methylbutanoic acid
CID 120537096
4-methyl-2-[[(2-methyl-1-benzofuran-3-yl)methylamino]methyl]pentanoic acid
CID 122073193
1-[[2-(2-methyl-1-benzofuran-3-yl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2807574
3-[[(3-methyl-1-benzofuran-2-carbonyl)amino]methyl]pentanoic acid
CID 81064139
2-[[2-(1-benzofuran-3-yl)acetyl]amino]acetic acid
CID 110466008
3-[[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]methyl]-1-benzofuran-2-carboxylic acid
CID 138044123
2,2-difluoro-3-[(2-methyl-1-benzofuran-3-yl)methylamino]propan-1-ol
CID 113462728
2-(1,2-benzoxazol-3-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
CID 103730689
3-(3-ethyl-1-benzofuran-2-yl)butanoic acid
CID 43211333

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-[[[2-(2-methyl-1-benzofuran-3-yl)acetyl]amino]methyl]butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-[[[2-(2-methyl-1-benzofuran-3-yl)acetyl]amino]methyl]butanoic acid (CID 167869160) is 4,4,4-trifluoro-3-[[[2-(2-methyl-1-benzofuran-3-yl)acetyl]amino]methyl]butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-[[[2-(2-methyl-1-benzofuran-3-yl)acetyl]amino]methyl]butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-[[[2-(2-methyl-1-benzofuran-3-yl)acetyl]amino]methyl]butanoic acid is Cc1oc2ccccc2c1CC(=O)NCC(CC(=O)O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-[[[2-(2-methyl-1-benzofuran-3-yl)acetyl]amino]methyl]butanoic acid?
The InChIKey is VCVWDSWPTKKJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO4/c1-9-12(11-4-2-3-5-13(11)24-9)7-14(21)20-8-10(6-15(22)23)16(17,18)19/h2-5,10H,6-8H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 4,4,4-trifluoro-3-[[[2-(2-methyl-1-benzofuran-3-yl)acetyl]amino]methyl]butanoic acid?
4,4,4-trifluoro-3-[[[2-(2-methyl-1-benzofuran-3-yl)acetyl]amino]methyl]butanoic acid has a molecular weight of 343.30 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-[[[2-(2-methyl-1-benzofuran-3-yl)acetyl]amino]methyl]butanoic acid is sourced from PubChem (CID 167869160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).