4-[4-(2,4-difluorophenyl)butan-2-ylamino]butanoic acid

C14H19F2NO2 — CID 122035922

IUPAC4-[4-(2,4-difluorophenyl)butan-2-ylamino]butanoic acid
SMILESCC(CCc1ccc(F)cc1F)NCCCC(=O)O
InChIInChI=1S/C14H19F2NO2/c1-10(17-8-2-3-14(18)19)4-5-11-6-7-12(15)9-13(11)16/h6-7,9-10,17H,2-5,8H2,1H3,(H,18,19)
InChIKeyFJRQAWGMBGBKSE-UHFFFAOYSA-N
MW271.31 g/mol
LogP2.74
Rot. Bonds8

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

4-[4-(2,4-difluorophenyl)butan-2-ylamino]butanoic acid (PubChem CID 122035922) has the molecular formula C14H19F2NO2 and a molecular weight of 271.31 g/mol. Its IUPAC name is 4-[4-(2,4-difluorophenyl)butan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[4-(2,4-difluorophenyl)butan-2-ylamino]butanoic acid
PubChem CID122035922
Molecular FormulaC14H19F2NO2
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name4-[4-(2,4-difluorophenyl)butan-2-ylamino]butanoic acid
SMILESCC(CCc1ccc(F)cc1F)NCCCC(=O)O
InChIInChI=1S/C14H19F2NO2/c1-10(17-8-2-3-14(18)19)4-5-11-6-7-12(15)9-13(11)16/h6-7,9-10,17H,2-5,8H2,1H3,(H,18,19)
InChIKeyFJRQAWGMBGBKSE-UHFFFAOYSA-N
XLogP2.74
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 52.74
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-[(2,4-difluorophenyl)methylamino]butanoic acid
CID 60782740
4-[[4-(2,4-difluorophenyl)butan-2-ylamino]methyl]benzoic acid
CID 122036055
4-(2,4-difluorophenyl)-2-methylbutanoic acid
CID 81009481
4-[4-(4-hydroxyphenyl)butan-2-ylamino]butanoic acid
CID 54920474
(2S)-2-[4-(2,4-difluorophenyl)butan-2-ylamino]hexanoic acid
CID 122044654
3-(2,4-difluorophenyl)propanoic acid;hydrochloride
CID 175907360
4-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]butanoic acid
CID 60782859
3-fluoro-4-[2-[4-(4-fluorophenyl)butan-2-ylamino]ethyl]phenol
CID 57026283
3-[(2,4-difluorophenyl)methyl-propan-2-ylamino]propanoic acid
CID 55045952
4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]butanoic acid
CID 81365721
N-[2-(2,4-difluorophenyl)ethyl]-1-methoxypropan-2-amine
CID 115663744
4-[[1-(4-fluorophenyl)-1-hydroxy-3-methylbutan-2-yl]amino]butanoic acid
CID 82313224

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4-difluorophenyl)butan-2-ylamino]butanoic acid?
The IUPAC name of 4-[4-(2,4-difluorophenyl)butan-2-ylamino]butanoic acid (CID 122035922) is 4-[4-(2,4-difluorophenyl)butan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[4-(2,4-difluorophenyl)butan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[4-(2,4-difluorophenyl)butan-2-ylamino]butanoic acid is CC(CCc1ccc(F)cc1F)NCCCC(=O)O.
What is the InChIKey of 4-[4-(2,4-difluorophenyl)butan-2-ylamino]butanoic acid?
The InChIKey is FJRQAWGMBGBKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO2/c1-10(17-8-2-3-14(18)19)4-5-11-6-7-12(15)9-13(11)16/h6-7,9-10,17H,2-5,8H2,1H3,(H,18,19).
What are the key properties of 4-[4-(2,4-difluorophenyl)butan-2-ylamino]butanoic acid?
4-[4-(2,4-difluorophenyl)butan-2-ylamino]butanoic acid has a molecular weight of 271.31 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,4-difluorophenyl)butan-2-ylamino]butanoic acid is sourced from PubChem (CID 122035922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).