2-[(3,5-difluorophenyl)methyl-prop-2-ynylamino]acetic acid

C12H11F2NO2 — CID 105404684

IUPAC2-[(3,5-difluorophenyl)methyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C12H11F2NO2/c1-2-3-15(8-12(16)17)7-9-4-10(13)6-11(14)5-9/h1,4-6H,3,7-8H2,(H,16,17)
InChIKeyGKKILYUQKJVGHW-UHFFFAOYSA-N
MW239.22 g/mol
LogP1.48
Rot. Bonds5

About 2-[(3,5-difluorophenyl)methyl-prop-2-ynylamino]acetic acid

2-[(3,5-difluorophenyl)methyl-prop-2-ynylamino]acetic acid (PubChem CID 105404684) has the molecular formula C12H11F2NO2 and a molecular weight of 239.22 g/mol. Its IUPAC name is 2-[(3,5-difluorophenyl)methyl-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(3,5-difluorophenyl)methyl-prop-2-ynylamino]acetic acid
PubChem CID105404684
Molecular FormulaC12H11F2NO2
Molecular Weight239.22 g/mol
Exact Mass239.08
IUPAC Name2-[(3,5-difluorophenyl)methyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C12H11F2NO2/c1-2-3-15(8-12(16)17)7-9-4-10(13)6-11(14)5-9/h1,4-6H,3,7-8H2,(H,16,17)
InChIKeyGKKILYUQKJVGHW-UHFFFAOYSA-N
XLogP1.48
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 51.48
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-[(3,5-dichlorophenyl)methyl-prop-2-ynylamino]acetic acid
CID 79283542
2-[(3,4-dihydroxyphenyl)methyl-prop-2-ynylamino]acetic acid
CID 79284326
2-[(4-fluoro-2-methylphenyl)methyl-prop-2-ynylamino]acetic acid
CID 79282964
2-[(5-bromo-3-pyridinyl)methyl-prop-2-ynylamino]acetic acid
CID 104800472
2-[(4-bromo-2-fluorophenyl)methyl-prop-2-ynylamino]acetic acid
CID 79283008
2-[(4-methylsulfonylphenyl)methyl-prop-2-ynylamino]acetic acid
CID 114280111
2-[1,2,4-oxadiazol-3-ylmethyl(prop-2-ynyl)amino]acetic acid
CID 79283098
2-[1,2-oxazol-5-ylmethyl(prop-2-ynyl)amino]acetic acid
CID 79274415
2-[carboxymethyl-[[3-fluoro-5-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid
CID 166842078
2-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl-prop-2-ynylamino]acetic acid
CID 79272513
2-[(3,5-dichloro-2-hydroxyphenyl)methyl-prop-2-ynylamino]acetic acid
CID 79284823
2-[2-phenylethyl(prop-2-ynyl)amino]acetic acid
CID 79274920

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-difluorophenyl)methyl-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(3,5-difluorophenyl)methyl-prop-2-ynylamino]acetic acid (CID 105404684) is 2-[(3,5-difluorophenyl)methyl-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(3,5-difluorophenyl)methyl-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(3,5-difluorophenyl)methyl-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)Cc1cc(F)cc(F)c1.
What is the InChIKey of 2-[(3,5-difluorophenyl)methyl-prop-2-ynylamino]acetic acid?
The InChIKey is GKKILYUQKJVGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO2/c1-2-3-15(8-12(16)17)7-9-4-10(13)6-11(14)5-9/h1,4-6H,3,7-8H2,(H,16,17).
What are the key properties of 2-[(3,5-difluorophenyl)methyl-prop-2-ynylamino]acetic acid?
2-[(3,5-difluorophenyl)methyl-prop-2-ynylamino]acetic acid has a molecular weight of 239.22 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-difluorophenyl)methyl-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 105404684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).