3-amino-3-(4-fluorophenyl)iminopropanoic acid;hydrochloride

C9H10ClFN2O2 — CID 158919276

IUPAC3-amino-3-(4-fluorophenyl)iminopropanoic acid;hydrochloride
SMILESCl.N/C(CC(=O)O)=N\c1ccc(F)cc1
InChIInChI=1S/C9H9FN2O2.ClH/c10-6-1-3-7(4-2-6)12-8(11)5-9(13)14;/h1-4H,5H2,(H2,11,12)(H,13,14);1H
InChIKeyFONUVEBTLDALBW-UHFFFAOYSA-N
MW232.64 g/mol
LogP1.71
Rot. Bonds3

About 3-amino-3-(4-fluorophenyl)iminopropanoic acid;hydrochloride

3-amino-3-(4-fluorophenyl)iminopropanoic acid;hydrochloride (PubChem CID 158919276) has the molecular formula C9H10ClFN2O2 and a molecular weight of 232.64 g/mol. Its IUPAC name is 3-amino-3-(4-fluorophenyl)iminopropanoic acid;hydrochloride.

Molecular Properties

Compound Name3-amino-3-(4-fluorophenyl)iminopropanoic acid;hydrochloride
PubChem CID158919276
Molecular FormulaC9H10ClFN2O2
Molecular Weight232.64 g/mol
Exact Mass232.04
IUPAC Name3-amino-3-(4-fluorophenyl)iminopropanoic acid;hydrochloride
SMILESCl.N/C(CC(=O)O)=N\c1ccc(F)cc1
InChIInChI=1S/C9H9FN2O2.ClH/c10-6-1-3-7(4-2-6)12-8(11)5-9(13)14;/h1-4H,5H2,(H2,11,12)(H,13,14);1H
InChIKeyFONUVEBTLDALBW-UHFFFAOYSA-N
XLogP1.71
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.64
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-difluorophenyl)-3-oxo-N'-phenylpropanimidamide
CID 91455107
ethyl 2-[4-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]phenyl]acetate
CID 58608682
3-(4-fluorophenyl)-3-oxo-N'-(2,4,6-trifluorophenyl)propanimidamide
CID 58608758
N'-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-3-oxopropanimidamide
CID 58608744
tert-butyl [[N'-(4-fluorophenyl)carbamimidoyl]amino] carbonate
CID 141483623
carbamic acid;4-fluorophenol
CID 67037635
2-chloro-N'-[4-[(4-fluorophenyl)methoxy]phenyl]ethanimidamide
CID 169368086
N'-(2,6-difluoro-4-methoxyphenyl)-3-(4-fluorophenyl)-3-oxopropanimidamide
CID 58608525
(3R)-3-(carbamoylamino)-3-(4-fluorophenyl)propanoic acid
CID 135070527
(3E)-3-amino-3-hydroxyiminopropanoic acid;(3Z)-3-amino-3-hydroxyiminopropanoic acid
CID 158833017
4-[(1-amino-2-chloroethylidene)amino]benzamide
CID 169369705
ethyl N-(4-fluorophenyl)ethanimidate
CID 142881386

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(4-fluorophenyl)iminopropanoic acid;hydrochloride?
The IUPAC name of 3-amino-3-(4-fluorophenyl)iminopropanoic acid;hydrochloride (CID 158919276) is 3-amino-3-(4-fluorophenyl)iminopropanoic acid;hydrochloride.
What is the SMILES notation for 3-amino-3-(4-fluorophenyl)iminopropanoic acid;hydrochloride?
The canonical SMILES for 3-amino-3-(4-fluorophenyl)iminopropanoic acid;hydrochloride is Cl.N/C(CC(=O)O)=N\c1ccc(F)cc1.
What is the InChIKey of 3-amino-3-(4-fluorophenyl)iminopropanoic acid;hydrochloride?
The InChIKey is FONUVEBTLDALBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2O2.ClH/c10-6-1-3-7(4-2-6)12-8(11)5-9(13)14;/h1-4H,5H2,(H2,11,12)(H,13,14);1H.
What are the key properties of 3-amino-3-(4-fluorophenyl)iminopropanoic acid;hydrochloride?
3-amino-3-(4-fluorophenyl)iminopropanoic acid;hydrochloride has a molecular weight of 232.64 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(4-fluorophenyl)iminopropanoic acid;hydrochloride is sourced from PubChem (CID 158919276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).