3-[3-(dimethylamino)-4,5-difluorophenyl]propanoic acid

C11H13F2NO2 — CID 117114878

IUPAC3-[3-(dimethylamino)-4,5-difluorophenyl]propanoic acid
SMILESCN(C)c1cc(CCC(=O)O)cc(F)c1F
InChIInChI=1S/C11H13F2NO2/c1-14(2)9-6-7(3-4-10(15)16)5-8(12)11(9)13/h5-6H,3-4H2,1-2H3,(H,15,16)
InChIKeyLPKFQSVWWLJHPQ-UHFFFAOYSA-N
MW229.23 g/mol
LogP2.05
Rot. Bonds4

About 3-[3-(dimethylamino)-4,5-difluorophenyl]propanoic acid

3-[3-(dimethylamino)-4,5-difluorophenyl]propanoic acid (PubChem CID 117114878) has the molecular formula C11H13F2NO2 and a molecular weight of 229.23 g/mol. Its IUPAC name is 3-[3-(dimethylamino)-4,5-difluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(dimethylamino)-4,5-difluorophenyl]propanoic acid
PubChem CID117114878
Molecular FormulaC11H13F2NO2
Molecular Weight229.23 g/mol
Exact Mass229.09
IUPAC Name3-[3-(dimethylamino)-4,5-difluorophenyl]propanoic acid
SMILESCN(C)c1cc(CCC(=O)O)cc(F)c1F
InChIInChI=1S/C11H13F2NO2/c1-14(2)9-6-7(3-4-10(15)16)5-8(12)11(9)13/h5-6H,3-4H2,1-2H3,(H,15,16)
InChIKeyLPKFQSVWWLJHPQ-UHFFFAOYSA-N
XLogP2.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid
CID 117289030
3-(3,4-difluoro-5-methoxycarbonylphenyl)propanoic acid
CID 117361881
8-(3,5-difluoro-4-hydroxyphenyl)octanoic acid
CID 70316080
3-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]propanoic acid
CID 65063268
3-(3-fluoro-4,5-dimethylphenyl)propanoic acid
CID 84773946
4-(3,5-difluoro-4-hydroxyphenyl)butanoic acid
CID 117307682
3-[3-[(dimethylamino)methyl]-4-fluorophenyl]propanoic acid
CID 71215134
3-(3-bromo-4-fluoro-5-methylphenyl)propanoic acid
CID 84710392
3-(3,5-dipropylphenyl)propanoic acid
CID 58963924
1,5-bis(3,5-difluoro-4-hydroxyphenyl)pentan-3-one
CID 141151688
3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-(2-phenylpropan-2-ylamino)ethyl]phenyl]propanoic acid
CID 24958079
3-(3-bromo-4-fluoro-5-propan-2-ylphenyl)propanoic acid
CID 117466931

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)-4,5-difluorophenyl]propanoic acid?
The IUPAC name of 3-[3-(dimethylamino)-4,5-difluorophenyl]propanoic acid (CID 117114878) is 3-[3-(dimethylamino)-4,5-difluorophenyl]propanoic acid.
What is the SMILES notation for 3-[3-(dimethylamino)-4,5-difluorophenyl]propanoic acid?
The canonical SMILES for 3-[3-(dimethylamino)-4,5-difluorophenyl]propanoic acid is CN(C)c1cc(CCC(=O)O)cc(F)c1F.
What is the InChIKey of 3-[3-(dimethylamino)-4,5-difluorophenyl]propanoic acid?
The InChIKey is LPKFQSVWWLJHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO2/c1-14(2)9-6-7(3-4-10(15)16)5-8(12)11(9)13/h5-6H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 3-[3-(dimethylamino)-4,5-difluorophenyl]propanoic acid?
3-[3-(dimethylamino)-4,5-difluorophenyl]propanoic acid has a molecular weight of 229.23 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)-4,5-difluorophenyl]propanoic acid is sourced from PubChem (CID 117114878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).