4-[(2,4-difluorophenyl)methylamino]butanoic acid

C11H13F2NO2 — CID 60782740

IUPAC4-[(2,4-difluorophenyl)methylamino]butanoic acid
SMILESO=C(O)CCCNCc1ccc(F)cc1F
InChIInChI=1S/C11H13F2NO2/c12-9-4-3-8(10(13)6-9)7-14-5-1-2-11(15)16/h3-4,6,14H,1-2,5,7H2,(H,15,16)
InChIKeyGBODDIHTOQQWMD-UHFFFAOYSA-N
MW229.23 g/mol
LogP1.92
Rot. Bonds6

About 4-[(2,4-difluorophenyl)methylamino]butanoic acid

4-[(2,4-difluorophenyl)methylamino]butanoic acid (PubChem CID 60782740) has the molecular formula C11H13F2NO2 and a molecular weight of 229.23 g/mol. Its IUPAC name is 4-[(2,4-difluorophenyl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2,4-difluorophenyl)methylamino]butanoic acid
PubChem CID60782740
Molecular FormulaC11H13F2NO2
Molecular Weight229.23 g/mol
Exact Mass229.09
IUPAC Name4-[(2,4-difluorophenyl)methylamino]butanoic acid
SMILESO=C(O)CCCNCc1ccc(F)cc1F
InChIInChI=1S/C11H13F2NO2/c12-9-4-3-8(10(13)6-9)7-14-5-1-2-11(15)16/h3-4,6,14H,1-2,5,7H2,(H,15,16)
InChIKeyGBODDIHTOQQWMD-UHFFFAOYSA-N
XLogP1.92
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2,4-difluorophenyl)butan-2-ylamino]butanoic acid
CID 122035922
N-[2-[(2,4-difluorophenyl)methylamino]ethyl]acetamide
CID 28684424
3-[(2-bromo-4-fluorophenyl)methylamino]propanoic acid
CID 43466684
N-[(2,4-difluorophenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115632808
4-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]butanoic acid
CID 43473485
tert-butyl N-[3-[(2,4-difluorophenyl)methylamino]propyl]carbamate
CID 78942148
N-[(2,4-difluorophenyl)methyl]pent-4-yn-1-amine
CID 115656482
(2,4-difluorophenyl)methylcarbamic acid
CID 23207286
3-(2,4-difluorophenyl)propanoic acid;hydrochloride
CID 175907360
3-[(4-acetyl-2-fluorophenyl)methylamino]propanoic acid
CID 139034145
4-[(2,4-difluoro-5-nitrophenyl)methylamino]butanoic acid
CID 54920866
N-[(2,4-difluorophenyl)methyl]hex-5-yn-1-amine
CID 115694209

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-difluorophenyl)methylamino]butanoic acid?
The IUPAC name of 4-[(2,4-difluorophenyl)methylamino]butanoic acid (CID 60782740) is 4-[(2,4-difluorophenyl)methylamino]butanoic acid.
What is the SMILES notation for 4-[(2,4-difluorophenyl)methylamino]butanoic acid?
The canonical SMILES for 4-[(2,4-difluorophenyl)methylamino]butanoic acid is O=C(O)CCCNCc1ccc(F)cc1F.
What is the InChIKey of 4-[(2,4-difluorophenyl)methylamino]butanoic acid?
The InChIKey is GBODDIHTOQQWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO2/c12-9-4-3-8(10(13)6-9)7-14-5-1-2-11(15)16/h3-4,6,14H,1-2,5,7H2,(H,15,16).
What are the key properties of 4-[(2,4-difluorophenyl)methylamino]butanoic acid?
4-[(2,4-difluorophenyl)methylamino]butanoic acid has a molecular weight of 229.23 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-difluorophenyl)methylamino]butanoic acid is sourced from PubChem (CID 60782740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).