3-(2,3-difluorophenyl)-3-(propylamino)propanoic acid

C12H15F2NO2 — CID 65234358

IUPAC3-(2,3-difluorophenyl)-3-(propylamino)propanoic acid
SMILESCCCNC(CC(=O)O)c1cccc(F)c1F
InChIInChI=1S/C12H15F2NO2/c1-2-6-15-10(7-11(16)17)8-4-3-5-9(13)12(8)14/h3-5,10,15H,2,6-7H2,1H3,(H,16,17)
InChIKeyIEZRJFHRZGXJLA-UHFFFAOYSA-N
MW243.25 g/mol
LogP2.48
Rot. Bonds6

About 3-(2,3-difluorophenyl)-3-(propylamino)propanoic acid

3-(2,3-difluorophenyl)-3-(propylamino)propanoic acid (PubChem CID 65234358) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is 3-(2,3-difluorophenyl)-3-(propylamino)propanoic acid.

Molecular Properties

Compound Name3-(2,3-difluorophenyl)-3-(propylamino)propanoic acid
PubChem CID65234358
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC Name3-(2,3-difluorophenyl)-3-(propylamino)propanoic acid
SMILESCCCNC(CC(=O)O)c1cccc(F)c1F
InChIInChI=1S/C12H15F2NO2/c1-2-6-15-10(7-11(16)17)8-4-3-5-9(13)12(8)14/h3-5,10,15H,2,6-7H2,1H3,(H,16,17)
InChIKeyIEZRJFHRZGXJLA-UHFFFAOYSA-N
XLogP2.48
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,3-difluorophenyl)-2-(propylamino)acetamide
CID 63668774
1-(2,3-difluorophenyl)-N-propylnonan-1-amine
CID 115835811
N-[bis(2,3-difluorophenyl)methyl]propan-1-amine
CID 115862083
(3S)-3-phenyl-3-(propylamino)propanoic acid
CID 66918405
N-[1-(2,3-difluorophenyl)-2-(4-iodophenyl)ethyl]propan-1-amine
CID 115864405
1-(2,3-difluorophenyl)-2-ethyl-N-propylbutan-1-amine
CID 115862073
N-[1-(2,3-difluorophenyl)-2,2,2-trifluoroethyl]propan-1-amine
CID 66205176
ethyl 2-anilino-2-(2,3-difluorophenyl)acetate
CID 63668266
4-(2,3-difluorophenyl)-3,4-dihydroxybutanoic acid
CID 171877250
N-[1-(2,3-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine
CID 105150770
N-[2-cyclohexylsulfanyl-1-(2,3-difluorophenyl)ethyl]propan-1-amine
CID 65144595
2-(2,3-difluorophenyl)-N-propylhexan-3-amine
CID 114059600

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-difluorophenyl)-3-(propylamino)propanoic acid?
The IUPAC name of 3-(2,3-difluorophenyl)-3-(propylamino)propanoic acid (CID 65234358) is 3-(2,3-difluorophenyl)-3-(propylamino)propanoic acid.
What is the SMILES notation for 3-(2,3-difluorophenyl)-3-(propylamino)propanoic acid?
The canonical SMILES for 3-(2,3-difluorophenyl)-3-(propylamino)propanoic acid is CCCNC(CC(=O)O)c1cccc(F)c1F.
What is the InChIKey of 3-(2,3-difluorophenyl)-3-(propylamino)propanoic acid?
The InChIKey is IEZRJFHRZGXJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2/c1-2-6-15-10(7-11(16)17)8-4-3-5-9(13)12(8)14/h3-5,10,15H,2,6-7H2,1H3,(H,16,17).
What are the key properties of 3-(2,3-difluorophenyl)-3-(propylamino)propanoic acid?
3-(2,3-difluorophenyl)-3-(propylamino)propanoic acid has a molecular weight of 243.25 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-difluorophenyl)-3-(propylamino)propanoic acid is sourced from PubChem (CID 65234358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).