3-[(4-cyano-2-fluorophenyl)methyl-methylamino]propanoic acid

C12H13FN2O2 — CID 60988320

IUPAC3-[(4-cyano-2-fluorophenyl)methyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)Cc1ccc(C#N)cc1F
InChIInChI=1S/C12H13FN2O2/c1-15(5-4-12(16)17)8-10-3-2-9(7-14)6-11(10)13/h2-3,6H,4-5,8H2,1H3,(H,16,17)
InChIKeyFKKMKRSZBKLNNS-UHFFFAOYSA-N
MW236.25 g/mol
LogP1.60
Rot. Bonds5

About 3-[(4-cyano-2-fluorophenyl)methyl-methylamino]propanoic acid

3-[(4-cyano-2-fluorophenyl)methyl-methylamino]propanoic acid (PubChem CID 60988320) has the molecular formula C12H13FN2O2 and a molecular weight of 236.25 g/mol. Its IUPAC name is 3-[(4-cyano-2-fluorophenyl)methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-cyano-2-fluorophenyl)methyl-methylamino]propanoic acid
PubChem CID60988320
Molecular FormulaC12H13FN2O2
Molecular Weight236.25 g/mol
Exact Mass236.10
IUPAC Name3-[(4-cyano-2-fluorophenyl)methyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)Cc1ccc(C#N)cc1F
InChIInChI=1S/C12H13FN2O2/c1-15(5-4-12(16)17)8-10-3-2-9(7-14)6-11(10)13/h2-3,6H,4-5,8H2,1H3,(H,16,17)
InChIKeyFKKMKRSZBKLNNS-UHFFFAOYSA-N
XLogP1.60
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-Benzyl-3,3'-iminodipropionic Acid
CID 56973687
Ammonium, benzyltriethyl-, cyanoacetate
CID 52127
3-[Benzyl(methyl)amino]propanoic acid
CID 15147385
3-(N-benzylacetamido)propanoic acid
CID 39244626
N-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-2,2-dimethylpropanamide
CID 60789517
3-[(3,4-Difluorophenyl)methyl-propanoylamino]propanoic acid
CID 84589176
N-(2-fluorobenzyl)-beta-alanine
CID 2097945
3-{4-[Cyano-(4-trifluormethylphenyl)-methyl]-piperazin-1-yl}-propionic acid
CID 129710773
3-[(2-Fluorophenyl)methyl-propan-2-ylamino]propanoic acid
CID 60838318
(R)-3-(dibenzylamino)-2-fluoropropanoic acid
CID 15118946
3-[(3-Fluorobenzyl)amino]propanoic acid
CID 16228489
3-{[(4-Fluorophenyl)methyl]amino}propanoic acid
CID 16768962

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyano-2-fluorophenyl)methyl-methylamino]propanoic acid?
The IUPAC name of 3-[(4-cyano-2-fluorophenyl)methyl-methylamino]propanoic acid (CID 60988320) is 3-[(4-cyano-2-fluorophenyl)methyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(4-cyano-2-fluorophenyl)methyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(4-cyano-2-fluorophenyl)methyl-methylamino]propanoic acid is CN(CCC(=O)O)Cc1ccc(C#N)cc1F.
What is the InChIKey of 3-[(4-cyano-2-fluorophenyl)methyl-methylamino]propanoic acid?
The InChIKey is FKKMKRSZBKLNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2/c1-15(5-4-12(16)17)8-10-3-2-9(7-14)6-11(10)13/h2-3,6H,4-5,8H2,1H3,(H,16,17).
What are the key properties of 3-[(4-cyano-2-fluorophenyl)methyl-methylamino]propanoic acid?
3-[(4-cyano-2-fluorophenyl)methyl-methylamino]propanoic acid has a molecular weight of 236.25 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyano-2-fluorophenyl)methyl-methylamino]propanoic acid is sourced from PubChem (CID 60988320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).