2-[3-(4-fluorophenyl)pent-2-en-4-ynyl-methylamino]acetic acid

C14H14FNO2 — CID 90858503

IUPAC2-[3-(4-fluorophenyl)pent-2-en-4-ynyl-methylamino]acetic acid
SMILESC#CC(=CCN(C)CC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C14H14FNO2/c1-3-11(8-9-16(2)10-14(17)18)12-4-6-13(15)7-5-12/h1,4-8H,9-10H2,2H3,(H,17,18)
InChIKeyGURGCHIVWCOQLI-UHFFFAOYSA-N
MW247.27 g/mol
LogP1.86
Rot. Bonds5

About 2-[3-(4-fluorophenyl)pent-2-en-4-ynyl-methylamino]acetic acid

2-[3-(4-fluorophenyl)pent-2-en-4-ynyl-methylamino]acetic acid (PubChem CID 90858503) has the molecular formula C14H14FNO2 and a molecular weight of 247.27 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)pent-2-en-4-ynyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)pent-2-en-4-ynyl-methylamino]acetic acid
PubChem CID90858503
Molecular FormulaC14H14FNO2
Molecular Weight247.27 g/mol
Exact Mass247.10
IUPAC Name2-[3-(4-fluorophenyl)pent-2-en-4-ynyl-methylamino]acetic acid
SMILESC#CC(=CCN(C)CC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C14H14FNO2/c1-3-11(8-9-16(2)10-14(17)18)12-4-6-13(15)7-5-12/h1,4-8H,9-10H2,2H3,(H,17,18)
InChIKeyGURGCHIVWCOQLI-UHFFFAOYSA-N
XLogP1.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(4-fluorophenyl)-5-trimethylsilylpent-2-en-4-ynyl]-methylamino]acetic acid
CID 90797501
2-[[3-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid;2-[methyl-[5-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]amino]acetic acid
CID 162092414
2-[methyl-[(E)-5-naphthalen-1-yl-3-phenylpent-2-en-4-ynyl]amino]acetic acid
CID 18517051
2-[[(E)-5-(4-methoxyphenyl)-3-phenylpent-2-en-4-ynyl]-methylamino]acetic acid
CID 18517080
2-[methyl-[3-phenyl-5-(4-propylphenyl)pent-2-en-4-ynyl]amino]acetic acid
CID 85040478
2-[[(E)-5-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)pent-2-en-4-ynyl]-methylamino]acetic acid
CID 10109533
2-[methyl-[3-phenyl-5-(4-thiophen-3-ylphenyl)pent-2-en-4-ynyl]amino]acetic acid
CID 85045559
1-[(4-fluorophenyl)methyl-methylamino]-3,3-dimethylbutan-2-one
CID 60650439
tert-butyl 2-[3-(2-chlorophenyl)pent-2-en-4-ynyl-methylamino]acetate
CID 141035816
1-(4-fluorophenyl)-2-[methyl(2,2,2-trifluoroethyl)amino]ethanone
CID 60891207
2-[[3-(2-chlorophenyl)-5-(4-propylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid
CID 85336220
2-[[(4-fluorophenyl)methyl-methylcarbamoyl]-prop-2-enylamino]acetic acid
CID 79276361

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)pent-2-en-4-ynyl-methylamino]acetic acid?
The IUPAC name of 2-[3-(4-fluorophenyl)pent-2-en-4-ynyl-methylamino]acetic acid (CID 90858503) is 2-[3-(4-fluorophenyl)pent-2-en-4-ynyl-methylamino]acetic acid.
What is the SMILES notation for 2-[3-(4-fluorophenyl)pent-2-en-4-ynyl-methylamino]acetic acid?
The canonical SMILES for 2-[3-(4-fluorophenyl)pent-2-en-4-ynyl-methylamino]acetic acid is C#CC(=CCN(C)CC(=O)O)c1ccc(F)cc1.
What is the InChIKey of 2-[3-(4-fluorophenyl)pent-2-en-4-ynyl-methylamino]acetic acid?
The InChIKey is GURGCHIVWCOQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO2/c1-3-11(8-9-16(2)10-14(17)18)12-4-6-13(15)7-5-12/h1,4-8H,9-10H2,2H3,(H,17,18).
What are the key properties of 2-[3-(4-fluorophenyl)pent-2-en-4-ynyl-methylamino]acetic acid?
2-[3-(4-fluorophenyl)pent-2-en-4-ynyl-methylamino]acetic acid has a molecular weight of 247.27 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)pent-2-en-4-ynyl-methylamino]acetic acid is sourced from PubChem (CID 90858503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).