4-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]butanoic acid

C14H17F2NO5 — CID 119138111

IUPAC4-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)Cc1cc2c(cc1OC(F)F)OCO2
InChIInChI=1S/C14H17F2NO5/c1-17(4-2-3-13(18)19)7-9-5-11-12(21-8-20-11)6-10(9)22-14(15)16/h5-6,14H,2-4,7-8H2,1H3,(H,18,19)
InChIKeyBKLCKSUOHQAXJA-UHFFFAOYSA-N
MW317.29 g/mol
LogP2.31
Rot. Bonds8

About 4-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]butanoic acid

4-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]butanoic acid (PubChem CID 119138111) has the molecular formula C14H17F2NO5 and a molecular weight of 317.29 g/mol. Its IUPAC name is 4-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]butanoic acid
PubChem CID119138111
Molecular FormulaC14H17F2NO5
Molecular Weight317.29 g/mol
Exact Mass317.11
IUPAC Name4-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)Cc1cc2c(cc1OC(F)F)OCO2
InChIInChI=1S/C14H17F2NO5/c1-17(4-2-3-13(18)19)7-9-5-11-12(21-8-20-11)6-10(9)22-14(15)16/h5-6,14H,2-4,7-8H2,1H3,(H,18,19)
InChIKeyBKLCKSUOHQAXJA-UHFFFAOYSA-N
XLogP2.31
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]propanoic acid
CID 119138110
2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-propylamino]acetic acid
CID 122039904
3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]propanenitrile
CID 71873667
3-amino-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylpropanamide
CID 119333708
4-amino-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylbutanamide;hydrochloride
CID 119333735
N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylpiperidine-4-carboxamide
CID 119333712
N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylpiperidine-4-carboxamide;hydrochloride
CID 119333711
N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylpiperidine-2-carboxamide;hydrochloride
CID 119333699
(2S)-2-amino-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methyl-4-methylsulfanylbutanamide
CID 119333716
2-(4-aminophenyl)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylacetamide;hydrochloride
CID 119801304
(2S,5R)-5-(aminomethyl)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methyloxolane-2-carboxamide;hydrochloride
CID 120794725
3-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]propanoic acid
CID 60648152

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]butanoic acid?
The IUPAC name of 4-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]butanoic acid (CID 119138111) is 4-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]butanoic acid?
The canonical SMILES for 4-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]butanoic acid is CN(CCCC(=O)O)Cc1cc2c(cc1OC(F)F)OCO2.
What is the InChIKey of 4-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]butanoic acid?
The InChIKey is BKLCKSUOHQAXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO5/c1-17(4-2-3-13(18)19)7-9-5-11-12(21-8-20-11)6-10(9)22-14(15)16/h5-6,14H,2-4,7-8H2,1H3,(H,18,19).
What are the key properties of 4-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]butanoic acid?
4-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]butanoic acid has a molecular weight of 317.29 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]butanoic acid is sourced from PubChem (CID 119138111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).