3-amino-3-fluoro-3-phenylpropanoic acid

C9H10FNO2 — CID 70119965

IUPAC3-amino-3-fluoro-3-phenylpropanoic acid
SMILESNC(F)(CC(=O)O)c1ccccc1
InChIInChI=1S/C9H10FNO2/c10-9(11,6-8(12)13)7-4-2-1-3-5-7/h1-5H,6,11H2,(H,12,13)
InChIKeySFBGCKXPZWRXQO-UHFFFAOYSA-N
MW183.18 g/mol
LogP1.24
Rot. Bonds3

About 3-amino-3-fluoro-3-phenylpropanoic acid

3-amino-3-fluoro-3-phenylpropanoic acid (PubChem CID 70119965) has the molecular formula C9H10FNO2 and a molecular weight of 183.18 g/mol. Its IUPAC name is 3-amino-3-fluoro-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-amino-3-fluoro-3-phenylpropanoic acid
PubChem CID70119965
Molecular FormulaC9H10FNO2
Molecular Weight183.18 g/mol
Exact Mass183.07
IUPAC Name3-amino-3-fluoro-3-phenylpropanoic acid
SMILESNC(F)(CC(=O)O)c1ccccc1
InChIInChI=1S/C9H10FNO2/c10-9(11,6-8(12)13)7-4-2-1-3-5-7/h1-5H,6,11H2,(H,12,13)
InChIKeySFBGCKXPZWRXQO-UHFFFAOYSA-N
XLogP1.24
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.18
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3,4,4,4-tetrafluoro-3-phenylbutanoic acid
CID 84736567
4,4,4-trifluoro-3-hydroxy-3-phenylbutanoic acid
CID 3879446
5-amino-2,2-difluoro-5-hydroxy-5-phenylpentanoic acid
CID 70349078
3,3-difluoro-3-(2-methylphenyl)propanoic acid
CID 84669252
4-amino-3,4-dimethyl-3-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 66090950
methyl (3S)-3-amino-4,4,4-trifluoro-3-phenylbutanoate
CID 125468078
3,3-difluoro-3-(3-fluorophenyl)propanoic acid
CID 84672023
4,4-difluoro-2-methylidene-4-phenylbutanamide
CID 166772619
3,3-diphenylhexanedioic acid
CID 10469968
3,3-diphenylpentanediamide
CID 141227643
3,8-diamino-3-trityloctanoic acid
CID 142728683
3-amino-3-(3-bromophenyl)butanoic acid;2,2,2-trifluoroacetic acid
CID 129071634

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-fluoro-3-phenylpropanoic acid?
The IUPAC name of 3-amino-3-fluoro-3-phenylpropanoic acid (CID 70119965) is 3-amino-3-fluoro-3-phenylpropanoic acid.
What is the SMILES notation for 3-amino-3-fluoro-3-phenylpropanoic acid?
The canonical SMILES for 3-amino-3-fluoro-3-phenylpropanoic acid is NC(F)(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-amino-3-fluoro-3-phenylpropanoic acid?
The InChIKey is SFBGCKXPZWRXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO2/c10-9(11,6-8(12)13)7-4-2-1-3-5-7/h1-5H,6,11H2,(H,12,13).
What are the key properties of 3-amino-3-fluoro-3-phenylpropanoic acid?
3-amino-3-fluoro-3-phenylpropanoic acid has a molecular weight of 183.18 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-fluoro-3-phenylpropanoic acid is sourced from PubChem (CID 70119965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).