3-amino-4-(2,4,5-trifluorophenyl)butanoic acid

C20H20F6N2O4 — CID 174927990

IUPAC3-amino-4-(2,4,5-trifluorophenyl)butanoic acid
SMILESNC(CC(=O)O)Cc1cc(F)c(F)cc1F.NC(CC(=O)O)Cc1cc(F)c(F)cc1F
InChIInChI=1S/2C10H10F3NO2/c2*11-7-4-9(13)8(12)2-5(7)1-6(14)3-10(15)16/h2*2,4,6H,1,3,14H2,(H,15,16)
InChIKeyDBEURMIBGXWFAQ-UHFFFAOYSA-N
MW466.38 g/mol
LogP2.90
Rot. Bonds8

About 3-amino-4-(2,4,5-trifluorophenyl)butanoic acid

3-amino-4-(2,4,5-trifluorophenyl)butanoic acid (PubChem CID 174927990) has the molecular formula C20H20F6N2O4 and a molecular weight of 466.38 g/mol. Its IUPAC name is 3-amino-4-(2,4,5-trifluorophenyl)butanoic acid.

Molecular Properties

Compound Name3-amino-4-(2,4,5-trifluorophenyl)butanoic acid
PubChem CID174927990
Molecular FormulaC20H20F6N2O4
Molecular Weight466.38 g/mol
Exact Mass466.13
IUPAC Name3-amino-4-(2,4,5-trifluorophenyl)butanoic acid
SMILESNC(CC(=O)O)Cc1cc(F)c(F)cc1F.NC(CC(=O)O)Cc1cc(F)c(F)cc1F
InChIInChI=1S/2C10H10F3NO2/c2*11-7-4-9(13)8(12)2-5(7)1-6(14)3-10(15)16/h2*2,4,6H,1,3,14H2,(H,15,16)
InChIKeyDBEURMIBGXWFAQ-UHFFFAOYSA-N
XLogP2.90
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.38
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid
CID 7146283
4-amino-5-(2,4,5-trifluorophenyl)pentan-2-one
CID 76606923
3-amino-N-phenyl-4-(2,4,5-trifluorophenyl)butanamide
CID 169187552
2-amino-3-(2,4,5-trifluorophenyl)propan-1-ol
CID 130874631
butyl 3-amino-4-(2,4,5-trifluorophenyl)butanoate
CID 129041483
ethane;3-(methylamino)-4-(2,4,5-trifluorophenyl)butanoic acid
CID 153347348
(3R)-3-amino-N-[1-(cyclopropylamino)-1-oxopropan-2-yl]-4-(2,4,5-trifluorophenyl)butanamide
CID 154868302
5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzene-1,3-dicarboxylic acid;hydrochloride
CID 11854302
1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrole-3-carbaldehyde
CID 175034055
(4,6-dimethoxy-1,3,5-triazin-2-yl) (3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoate
CID 163202911
1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,2,5-triazepane-5-carboxylic acid
CID 25177536
3-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzoic acid
CID 11854299

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2,4,5-trifluorophenyl)butanoic acid?
The IUPAC name of 3-amino-4-(2,4,5-trifluorophenyl)butanoic acid (CID 174927990) is 3-amino-4-(2,4,5-trifluorophenyl)butanoic acid.
What is the SMILES notation for 3-amino-4-(2,4,5-trifluorophenyl)butanoic acid?
The canonical SMILES for 3-amino-4-(2,4,5-trifluorophenyl)butanoic acid is NC(CC(=O)O)Cc1cc(F)c(F)cc1F.NC(CC(=O)O)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 3-amino-4-(2,4,5-trifluorophenyl)butanoic acid?
The InChIKey is DBEURMIBGXWFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H10F3NO2/c2*11-7-4-9(13)8(12)2-5(7)1-6(14)3-10(15)16/h2*2,4,6H,1,3,14H2,(H,15,16).
What are the key properties of 3-amino-4-(2,4,5-trifluorophenyl)butanoic acid?
3-amino-4-(2,4,5-trifluorophenyl)butanoic acid has a molecular weight of 466.38 g/mol, XLogP of 2.90, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2,4,5-trifluorophenyl)butanoic acid is sourced from PubChem (CID 174927990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).