2-(3,4-difluorophenyl)-2-[formyl(propan-2-yl)amino]acetic acid

C12H13F2NO3 — CID 63702483

IUPAC2-(3,4-difluorophenyl)-2-[formyl(propan-2-yl)amino]acetic acid
SMILESCC(C)N(C=O)C(C(=O)O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H13F2NO3/c1-7(2)15(6-16)11(12(17)18)8-3-4-9(13)10(14)5-8/h3-7,11H,1-2H3,(H,17,18)
InChIKeyUJOWZPYLMQLLIK-UHFFFAOYSA-N
MW257.24 g/mol
LogP1.96
Rot. Bonds5

About 2-(3,4-difluorophenyl)-2-[formyl(propan-2-yl)amino]acetic acid

2-(3,4-difluorophenyl)-2-[formyl(propan-2-yl)amino]acetic acid (PubChem CID 63702483) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-2-[formyl(propan-2-yl)amino]acetic acid.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-2-[formyl(propan-2-yl)amino]acetic acid
PubChem CID63702483
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name2-(3,4-difluorophenyl)-2-[formyl(propan-2-yl)amino]acetic acid
SMILESCC(C)N(C=O)C(C(=O)O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H13F2NO3/c1-7(2)15(6-16)11(12(17)18)8-3-4-9(13)10(14)5-8/h3-7,11H,1-2H3,(H,17,18)
InChIKeyUJOWZPYLMQLLIK-UHFFFAOYSA-N
XLogP1.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dichlorophenyl)-2-[formyl(propan-2-yl)amino]acetic acid
CID 55234208
N-[1-(3,4-difluorophenyl)ethyl]-N-methylformamide
CID 64991275
2,2-bis(3,4-difluorophenyl)acetic acid
CID 20677452
2-[butyl(ethyl)amino]-2-(3,4-difluorophenyl)acetic acid
CID 84747042
2-[formyl(propan-2-yl)amino]-2-(5-methylthiophen-2-yl)acetic acid
CID 63705097
2-bromo-2-(3,4-difluorophenyl)acetic acid
CID 22626650
2-amino-2-(3,4-difluorophenyl)acetic acid;hydrochloride
CID 24730258
2-[acetyl(methyl)amino]-2-(3-chloro-4-fluorophenyl)acetic acid
CID 81146137
(1S)-1-(3,4-difluorophenyl)ethanamine;2-hydroxy-2-phenylacetic acid
CID 174417631
2-(3-chloro-4-fluorophenyl)-2-(diethylamino)acetic acid
CID 81154831
2-(3,4-difluorophenyl)-2-fluoroacetyl chloride
CID 174899549
2-(2-fluoro-5-propan-2-ylphenyl)propanoic acid
CID 117300317

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-2-[formyl(propan-2-yl)amino]acetic acid?
The IUPAC name of 2-(3,4-difluorophenyl)-2-[formyl(propan-2-yl)amino]acetic acid (CID 63702483) is 2-(3,4-difluorophenyl)-2-[formyl(propan-2-yl)amino]acetic acid.
What is the SMILES notation for 2-(3,4-difluorophenyl)-2-[formyl(propan-2-yl)amino]acetic acid?
The canonical SMILES for 2-(3,4-difluorophenyl)-2-[formyl(propan-2-yl)amino]acetic acid is CC(C)N(C=O)C(C(=O)O)c1ccc(F)c(F)c1.
What is the InChIKey of 2-(3,4-difluorophenyl)-2-[formyl(propan-2-yl)amino]acetic acid?
The InChIKey is UJOWZPYLMQLLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3/c1-7(2)15(6-16)11(12(17)18)8-3-4-9(13)10(14)5-8/h3-7,11H,1-2H3,(H,17,18).
What are the key properties of 2-(3,4-difluorophenyl)-2-[formyl(propan-2-yl)amino]acetic acid?
2-(3,4-difluorophenyl)-2-[formyl(propan-2-yl)amino]acetic acid has a molecular weight of 257.24 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-2-[formyl(propan-2-yl)amino]acetic acid is sourced from PubChem (CID 63702483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).