2-amino-3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid

C12H14FNO4 — CID 117390651

IUPAC2-amino-3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
SMILESNC(Cc1cc(CF)cc2c1OCCO2)C(=O)O
InChIInChI=1S/C12H14FNO4/c13-6-7-3-8(5-9(14)12(15)16)11-10(4-7)17-1-2-18-11/h3-4,9H,1-2,5-6,14H2,(H,15,16)
InChIKeyNTCZMRWRZQRNMD-UHFFFAOYSA-N
MW255.24 g/mol
LogP0.88
Rot. Bonds4

About 2-amino-3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid

2-amino-3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid (PubChem CID 117390651) has the molecular formula C12H14FNO4 and a molecular weight of 255.24 g/mol. Its IUPAC name is 2-amino-3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
PubChem CID117390651
Molecular FormulaC12H14FNO4
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Name2-amino-3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
SMILESNC(Cc1cc(CF)cc2c1OCCO2)C(=O)O
InChIInChI=1S/C12H14FNO4/c13-6-7-3-8(5-9(14)12(15)16)11-10(4-7)17-1-2-18-11/h3-4,9H,1-2,5-6,14H2,(H,15,16)
InChIKeyNTCZMRWRZQRNMD-UHFFFAOYSA-N
XLogP0.88
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-[7-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
CID 117435269
3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
CID 84701892
3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-1-ol
CID 117325304
2-amino-3-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117381037
O-[2-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethyl]hydroxylamine
CID 117326466
4-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butan-1-amine
CID 117350963
2-amino-1-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone
CID 84689626
1-[[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]cyclopropan-1-ol
CID 117348853
1-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]cyclopropane-1-carboxylic acid
CID 117383273
2-amino-3-(6-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117430623
2-amino-3-(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)propanoic acid
CID 117322838
7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 84666659

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid?
The IUPAC name of 2-amino-3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid (CID 117390651) is 2-amino-3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid is NC(Cc1cc(CF)cc2c1OCCO2)C(=O)O.
What is the InChIKey of 2-amino-3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid?
The InChIKey is NTCZMRWRZQRNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4/c13-6-7-3-8(5-9(14)12(15)16)11-10(4-7)17-1-2-18-11/h3-4,9H,1-2,5-6,14H2,(H,15,16).
What are the key properties of 2-amino-3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid?
2-amino-3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid has a molecular weight of 255.24 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid is sourced from PubChem (CID 117390651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).