3-[(2,5-difluorophenyl)-(methylamino)methyl]oxetane-3-carboxylic acid

C12H13F2NO3 — CID 116959359

IUPAC3-[(2,5-difluorophenyl)-(methylamino)methyl]oxetane-3-carboxylic acid
SMILESCNC(c1cc(F)ccc1F)C1(C(=O)O)COC1
InChIInChI=1S/C12H13F2NO3/c1-15-10(12(11(16)17)5-18-6-12)8-4-7(13)2-3-9(8)14/h2-4,10,15H,5-6H2,1H3,(H,16,17)
InChIKeyDKBUBDBEWTUBRH-UHFFFAOYSA-N
MW257.24 g/mol
LogP1.33
Rot. Bonds4

About 3-[(2,5-difluorophenyl)-(methylamino)methyl]oxetane-3-carboxylic acid

3-[(2,5-difluorophenyl)-(methylamino)methyl]oxetane-3-carboxylic acid (PubChem CID 116959359) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is 3-[(2,5-difluorophenyl)-(methylamino)methyl]oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2,5-difluorophenyl)-(methylamino)methyl]oxetane-3-carboxylic acid
PubChem CID116959359
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name3-[(2,5-difluorophenyl)-(methylamino)methyl]oxetane-3-carboxylic acid
SMILESCNC(c1cc(F)ccc1F)C1(C(=O)O)COC1
InChIInChI=1S/C12H13F2NO3/c1-15-10(12(11(16)17)5-18-6-12)8-4-7(13)2-3-9(8)14/h2-4,10,15H,5-6H2,1H3,(H,16,17)
InChIKeyDKBUBDBEWTUBRH-UHFFFAOYSA-N
XLogP1.33
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid
CID 116959348
1-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]cyclobutane-1-carboxylic acid
CID 116958937
3-[(5-bromo-2-methylphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid
CID 116959372
3-[amino-(5-fluoro-2-methoxyphenyl)methyl]oxetane-3-carboxylic acid
CID 116944602
1-[(2,5-difluorophenyl)-(dimethylamino)methyl]cyclopropane-1-carboxylic acid
CID 116912071
1-[(4-fluorophenyl)-(methylamino)methyl]cyclobutane-1-carboxylic acid
CID 116958929
1-[3-(2,5-difluorophenyl)oxetan-3-yl]cyclopropane-1-carboxylic acid
CID 116874690
1-[(3-fluorophenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid
CID 116958196
(2S)-2-(2,5-difluorophenyl)propanoic acid
CID 93182242
N-(3-fluoro-4-methylphenyl)-3-methyloxetane-3-carboxamide
CID 172576185
2-cyclopropyl-2-[1-(2,5-difluorophenyl)ethylamino]acetic acid
CID 65060465
3-[amino-(2,5-difluorophenyl)methyl]oxetane-3-carbonitrile
CID 116944480

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-difluorophenyl)-(methylamino)methyl]oxetane-3-carboxylic acid?
The IUPAC name of 3-[(2,5-difluorophenyl)-(methylamino)methyl]oxetane-3-carboxylic acid (CID 116959359) is 3-[(2,5-difluorophenyl)-(methylamino)methyl]oxetane-3-carboxylic acid.
What is the SMILES notation for 3-[(2,5-difluorophenyl)-(methylamino)methyl]oxetane-3-carboxylic acid?
The canonical SMILES for 3-[(2,5-difluorophenyl)-(methylamino)methyl]oxetane-3-carboxylic acid is CNC(c1cc(F)ccc1F)C1(C(=O)O)COC1.
What is the InChIKey of 3-[(2,5-difluorophenyl)-(methylamino)methyl]oxetane-3-carboxylic acid?
The InChIKey is DKBUBDBEWTUBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3/c1-15-10(12(11(16)17)5-18-6-12)8-4-7(13)2-3-9(8)14/h2-4,10,15H,5-6H2,1H3,(H,16,17).
What are the key properties of 3-[(2,5-difluorophenyl)-(methylamino)methyl]oxetane-3-carboxylic acid?
3-[(2,5-difluorophenyl)-(methylamino)methyl]oxetane-3-carboxylic acid has a molecular weight of 257.24 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-difluorophenyl)-(methylamino)methyl]oxetane-3-carboxylic acid is sourced from PubChem (CID 116959359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).