3-[(4-acetyl-2-fluorophenyl)methylamino]propanoic acid

C12H14FNO3 — CID 139034145

IUPAC3-[(4-acetyl-2-fluorophenyl)methylamino]propanoic acid
SMILESCC(=O)c1ccc(CNCCC(=O)O)c(F)c1
InChIInChI=1S/C12H14FNO3/c1-8(15)9-2-3-10(11(13)6-9)7-14-5-4-12(16)17/h2-3,6,14H,4-5,7H2,1H3,(H,16,17)
InChIKeySLEVWNZCJKNXTH-UHFFFAOYSA-N
MW239.25 g/mol
LogP1.59
Rot. Bonds6

About 3-[(4-acetyl-2-fluorophenyl)methylamino]propanoic acid

3-[(4-acetyl-2-fluorophenyl)methylamino]propanoic acid (PubChem CID 139034145) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is 3-[(4-acetyl-2-fluorophenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-acetyl-2-fluorophenyl)methylamino]propanoic acid
PubChem CID139034145
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Name3-[(4-acetyl-2-fluorophenyl)methylamino]propanoic acid
SMILESCC(=O)c1ccc(CNCCC(=O)O)c(F)c1
InChIInChI=1S/C12H14FNO3/c1-8(15)9-2-3-10(11(13)6-9)7-14-5-4-12(16)17/h2-3,6,14H,4-5,7H2,1H3,(H,16,17)
InChIKeySLEVWNZCJKNXTH-UHFFFAOYSA-N
XLogP1.59
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(2,4,5-trifluorophenyl)methylamino]propanoic acid
CID 18618366
4-[(2,4-difluorophenyl)methylamino]butanoic acid
CID 60782740
3-[(2-bromo-4-fluorophenyl)methylamino]propanoic acid
CID 43466684
3-[(2,4-dimethylphenyl)methylamino]propanoic acid
CID 43139974
6-[(4-chloro-2-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid
CID 114850982
6-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65289422
4-[[3-(dimethylamino)propylamino]methyl]-3-fluorobenzamide
CID 28583705
3-[(2-chloro-3-fluorophenyl)methylamino]propanoic acid
CID 112652700
N-[2-[(2,4-difluorophenyl)methylamino]ethyl]acetamide
CID 28684424
3-[(4-ethyl-3-fluorophenyl)carbamoylamino]propanoic acid
CID 122087500
3-[(5-chloro-2-hydroxyphenyl)methylamino]propanoic acid
CID 43139894
3-[[4-[(2-carboxyethylamino)methyl]phenyl]methylamino]propanoic acid
CID 68738006

Frequently Asked Questions

What is the IUPAC name of 3-[(4-acetyl-2-fluorophenyl)methylamino]propanoic acid?
The IUPAC name of 3-[(4-acetyl-2-fluorophenyl)methylamino]propanoic acid (CID 139034145) is 3-[(4-acetyl-2-fluorophenyl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(4-acetyl-2-fluorophenyl)methylamino]propanoic acid?
The canonical SMILES for 3-[(4-acetyl-2-fluorophenyl)methylamino]propanoic acid is CC(=O)c1ccc(CNCCC(=O)O)c(F)c1.
What is the InChIKey of 3-[(4-acetyl-2-fluorophenyl)methylamino]propanoic acid?
The InChIKey is SLEVWNZCJKNXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3/c1-8(15)9-2-3-10(11(13)6-9)7-14-5-4-12(16)17/h2-3,6,14H,4-5,7H2,1H3,(H,16,17).
What are the key properties of 3-[(4-acetyl-2-fluorophenyl)methylamino]propanoic acid?
3-[(4-acetyl-2-fluorophenyl)methylamino]propanoic acid has a molecular weight of 239.25 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-acetyl-2-fluorophenyl)methylamino]propanoic acid is sourced from PubChem (CID 139034145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).