2-[(3-cyano-2-fluorophenyl)methyl-methylamino]acetic acid

C11H11FN2O2 — CID 107118765

IUPAC2-[(3-cyano-2-fluorophenyl)methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)Cc1cccc(C#N)c1F
InChIInChI=1S/C11H11FN2O2/c1-14(7-10(15)16)6-9-4-2-3-8(5-13)11(9)12/h2-4H,6-7H2,1H3,(H,15,16)
InChIKeyUMFATLYHASMFGC-UHFFFAOYSA-N
MW222.22 g/mol
LogP1.21
Rot. Bonds4

About 2-[(3-cyano-2-fluorophenyl)methyl-methylamino]acetic acid

2-[(3-cyano-2-fluorophenyl)methyl-methylamino]acetic acid (PubChem CID 107118765) has the molecular formula C11H11FN2O2 and a molecular weight of 222.22 g/mol. Its IUPAC name is 2-[(3-cyano-2-fluorophenyl)methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-cyano-2-fluorophenyl)methyl-methylamino]acetic acid
PubChem CID107118765
Molecular FormulaC11H11FN2O2
Molecular Weight222.22 g/mol
Exact Mass222.08
IUPAC Name2-[(3-cyano-2-fluorophenyl)methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)Cc1cccc(C#N)c1F
InChIInChI=1S/C11H11FN2O2/c1-14(7-10(15)16)6-9-4-2-3-8(5-13)11(9)12/h2-4H,6-7H2,1H3,(H,15,16)
InChIKeyUMFATLYHASMFGC-UHFFFAOYSA-N
XLogP1.21
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-cyano-2-fluorophenyl)methyl-methylamino]propanoic acid
CID 107118782
4-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid
CID 107118788
2-[(3-cyano-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107426085
2-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid
CID 107118791
3-[(N,2-dimethylanilino)methyl]-2-fluorobenzonitrile
CID 107114943
tert-butyl N-[(3-cyano-2-fluorophenyl)methyl]-N-methylcarbamate
CID 83410756
2-[(5-cyano-2-fluorophenyl)methyl-methylamino]acetic acid
CID 43442256
2-[(2-cyanophenyl)methyl-methylamino]-N-methylacetamide
CID 43216435
2-fluoro-3-[[methyl-[(3-methylphenyl)methyl]amino]methyl]benzonitrile
CID 103912076
2-[(2-cyanophenyl)methyl-methylamino]-N,N-diethylacetamide
CID 60693832
ethyl 2-(3-cyano-2-fluorophenyl)acetate
CID 134652102
2-[(2-iodophenyl)methyl-methylamino]acetic acid
CID 66568489

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-2-fluorophenyl)methyl-methylamino]acetic acid?
The IUPAC name of 2-[(3-cyano-2-fluorophenyl)methyl-methylamino]acetic acid (CID 107118765) is 2-[(3-cyano-2-fluorophenyl)methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[(3-cyano-2-fluorophenyl)methyl-methylamino]acetic acid?
The canonical SMILES for 2-[(3-cyano-2-fluorophenyl)methyl-methylamino]acetic acid is CN(CC(=O)O)Cc1cccc(C#N)c1F.
What is the InChIKey of 2-[(3-cyano-2-fluorophenyl)methyl-methylamino]acetic acid?
The InChIKey is UMFATLYHASMFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O2/c1-14(7-10(15)16)6-9-4-2-3-8(5-13)11(9)12/h2-4H,6-7H2,1H3,(H,15,16).
What are the key properties of 2-[(3-cyano-2-fluorophenyl)methyl-methylamino]acetic acid?
2-[(3-cyano-2-fluorophenyl)methyl-methylamino]acetic acid has a molecular weight of 222.22 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-2-fluorophenyl)methyl-methylamino]acetic acid is sourced from PubChem (CID 107118765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).