2-(3-chloro-4-fluorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate

C15H15ClFNO4 — CID 118733578

IUPAC2-(3-chloro-4-fluorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate
SMILESC#CC[NH+](C)CC(=C)c1ccc(F)c(Cl)c1.O=C([O-])C(=O)O
InChIInChI=1S/C13H13ClFN.C2H2O4/c1-4-7-16(3)9-10(2)11-5-6-13(15)12(14)8-11;3-1(4)2(5)6/h1,5-6,8H,2,7,9H2,3H3;(H,3,4)(H,5,6)
InChIKeyYJBOQSCTVNRYFB-UHFFFAOYSA-N
MW327.74 g/mol
LogP-0.54
Rot. Bonds4

About 2-(3-chloro-4-fluorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate

2-(3-chloro-4-fluorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate (PubChem CID 118733578) has the molecular formula C15H15ClFNO4 and a molecular weight of 327.74 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate
PubChem CID118733578
Molecular FormulaC15H15ClFNO4
Molecular Weight327.74 g/mol
Exact Mass327.07
IUPAC Name2-(3-chloro-4-fluorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate
SMILESC#CC[NH+](C)CC(=C)c1ccc(F)c(Cl)c1.O=C([O-])C(=O)O
InChIInChI=1S/C13H13ClFN.C2H2O4/c1-4-7-16(3)9-10(2)11-5-6-13(15)12(14)8-11;3-1(4)2(5)6/h1,5-6,8H,2,7,9H2,3H3;(H,3,4)(H,5,6)
InChIKeyYJBOQSCTVNRYFB-UHFFFAOYSA-N
XLogP-0.54
TPSA81.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.74
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dichlorophenyl)-N-methyl-N-prop-2-ynylprop-2-en-1-amine;oxalic acid
CID 145948532
2-(3-chlorophenyl)-N-methyl-N-prop-2-ynylprop-2-en-1-amine;oxalic acid
CID 145948549
2-(4-chlorophenyl)-N-methyl-N-prop-2-ynylprop-2-en-1-amine;oxalic acid
CID 145948550
2-(3-chloro-4-fluorophenyl)-N-methyl-N-prop-2-ynylprop-2-en-1-amine;oxalic acid
CID 145948553
[(2-Chlorophenyl)methyl][(4-fluorophenyl)methyl]amine; oxalic acid
CID 16195083
2-(3-chlorophenyl)-N-methylethanamine;2,2,2-trifluoroacetic acid
CID 69302200
N-[(2-chloro-6-fluorophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;oxalic acid
CID 126460259
3-[(3-Chloro-4-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoic acid
CID 104644402
3-[2-(3-Chloro-4-fluorophenyl)ethylamino]propanoic acid
CID 112518493
3-[2-(5-Chloro-2-fluorophenyl)ethylamino]propanoic acid
CID 112518494
3-[2-(3-Chloro-4-fluorophenyl)ethylamino]-2-methylpropanoic acid
CID 115219563
3-[2-(5-Chloro-2-fluorophenyl)ethylamino]-2-methylpropanoic acid
CID 115219564

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate (CID 118733578) is 2-(3-chloro-4-fluorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate is C#CC[NH+](C)CC(=C)c1ccc(F)c(Cl)c1.O=C([O-])C(=O)O.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate?
The InChIKey is YJBOQSCTVNRYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN.C2H2O4/c1-4-7-16(3)9-10(2)11-5-6-13(15)12(14)8-11;3-1(4)2(5)6/h1,5-6,8H,2,7,9H2,3H3;(H,3,4)(H,5,6).
What are the key properties of 2-(3-chloro-4-fluorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate?
2-(3-chloro-4-fluorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate has a molecular weight of 327.74 g/mol, XLogP of -0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 118733578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).