4-amino-4-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]butanoic acid

C13H15F2NO4 — CID 117463327

IUPAC4-amino-4-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]butanoic acid
SMILESCC(F)(F)c1cc2c(cc1C(N)CCC(=O)O)OCO2
InChIInChI=1S/C13H15F2NO4/c1-13(14,15)8-5-11-10(19-6-20-11)4-7(8)9(16)2-3-12(17)18/h4-5,9H,2-3,6,16H2,1H3,(H,17,18)
InChIKeyIKLNNYFIGPPDSR-UHFFFAOYSA-N
MW287.26 g/mol
LogP2.39
Rot. Bonds5

About 4-amino-4-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]butanoic acid

4-amino-4-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]butanoic acid (PubChem CID 117463327) has the molecular formula C13H15F2NO4 and a molecular weight of 287.26 g/mol. Its IUPAC name is 4-amino-4-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]butanoic acid.

Molecular Properties

Compound Name4-amino-4-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]butanoic acid
PubChem CID117463327
Molecular FormulaC13H15F2NO4
Molecular Weight287.26 g/mol
Exact Mass287.10
IUPAC Name4-amino-4-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]butanoic acid
SMILESCC(F)(F)c1cc2c(cc1C(N)CCC(=O)O)OCO2
InChIInChI=1S/C13H15F2NO4/c1-13(14,15)8-5-11-10(19-6-20-11)4-7(8)9(16)2-3-12(17)18/h4-5,9H,2-3,6,16H2,1H3,(H,17,18)
InChIKeyIKLNNYFIGPPDSR-UHFFFAOYSA-N
XLogP2.39
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]propanoic acid
CID 117435271
4-amino-4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid
CID 117464341
3-amino-3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propanoic acid
CID 117470290
1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]ethanamine
CID 84689779
3-amino-2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]propanoic acid
CID 117485386
4-amino-4-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)butanoic acid
CID 117470600
3-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]-3-methylbutanoic acid
CID 117453604
4-amino-4-(7-methyl-1,3-benzodioxol-4-yl)butanoic acid
CID 117346447
4-amino-4-(4-borono-1,3-benzodioxol-5-yl)butanoic acid
CID 117420925
4-amino-4-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]butanoic acid
CID 117396124
4-amino-4-[5-chloro-4-methoxy-2-(trifluoromethyl)phenyl]butanoic acid
CID 117496402
5-amino-5-(1,3-benzodioxol-5-yl)pentanoic acid
CID 82367144

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]butanoic acid?
The IUPAC name of 4-amino-4-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]butanoic acid (CID 117463327) is 4-amino-4-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]butanoic acid.
What is the SMILES notation for 4-amino-4-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]butanoic acid?
The canonical SMILES for 4-amino-4-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]butanoic acid is CC(F)(F)c1cc2c(cc1C(N)CCC(=O)O)OCO2.
What is the InChIKey of 4-amino-4-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]butanoic acid?
The InChIKey is IKLNNYFIGPPDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO4/c1-13(14,15)8-5-11-10(19-6-20-11)4-7(8)9(16)2-3-12(17)18/h4-5,9H,2-3,6,16H2,1H3,(H,17,18).
What are the key properties of 4-amino-4-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]butanoic acid?
4-amino-4-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]butanoic acid has a molecular weight of 287.26 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]butanoic acid is sourced from PubChem (CID 117463327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).