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

C11H11FN2O2 — CID 84757516

IUPAC2-[[cyano-(3-fluorophenyl)methyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(C#N)c1cccc(F)c1
InChIInChI=1S/C11H11FN2O2/c1-14(7-11(15)16)10(6-13)8-3-2-4-9(12)5-8/h2-5,10H,7H2,1H3,(H,15,16)
InChIKeyHKWXSUMKMGUITE-UHFFFAOYSA-N
MW222.22 g/mol
LogP1.41
Rot. Bonds4

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

2-[[cyano-(3-fluorophenyl)methyl]-methylamino]acetic acid (PubChem CID 84757516) has the molecular formula C11H11FN2O2 and a molecular weight of 222.22 g/mol. Its IUPAC name is 2-[[cyano-(3-fluorophenyl)methyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[cyano-(3-fluorophenyl)methyl]-methylamino]acetic acid
PubChem CID84757516
Molecular FormulaC11H11FN2O2
Molecular Weight222.22 g/mol
Exact Mass222.08
IUPAC Name2-[[cyano-(3-fluorophenyl)methyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(C#N)c1cccc(F)c1
InChIInChI=1S/C11H11FN2O2/c1-14(7-11(15)16)10(6-13)8-3-2-4-9(12)5-8/h2-5,10H,7H2,1H3,(H,15,16)
InChIKeyHKWXSUMKMGUITE-UHFFFAOYSA-N
XLogP1.41
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 ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[cyano-(3-ethoxyphenyl)methyl]-methylamino]acetic acid
CID 84757529
2-[[cyano-(3-propoxyphenyl)methyl]-methylamino]acetic acid
CID 84757531
2-[1-(3-fluorophenyl)ethyl-propan-2-ylamino]acetic acid
CID 65057333
3-cyano-N,N-diethyl-3-(3-fluorophenyl)propanamide
CID 82139134
2-[[(4-chloro-3-nitrophenyl)-cyanomethyl]-methylamino]acetic acid
CID 84757525
2-[2-(3-fluorophenyl)propanoyl-propan-2-ylamino]acetic acid
CID 119198714
4-cyano-3-(3-fluorophenyl)-4-(4-fluorophenyl)butanoic acid
CID 14838746
(3R)-3-(3-fluorophenyl)butanoic acid
CID 28791547
2-(3-fluorophenyl)-3-oxohexanenitrile
CID 43157077
[(R)-cyano-(3-fluorophenyl)methyl] acetate
CID 14451527
2-(3-fluorophenyl)-2-hydroxyacetonitrile
CID 18364031
2-[[2-(3-fluorophenyl)-2-hydroxyethyl]-methylamino]propanoic acid
CID 138003566

Frequently Asked Questions

What is the IUPAC name of 2-[[cyano-(3-fluorophenyl)methyl]-methylamino]acetic acid?
The IUPAC name of 2-[[cyano-(3-fluorophenyl)methyl]-methylamino]acetic acid (CID 84757516) is 2-[[cyano-(3-fluorophenyl)methyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[cyano-(3-fluorophenyl)methyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[cyano-(3-fluorophenyl)methyl]-methylamino]acetic acid is CN(CC(=O)O)C(C#N)c1cccc(F)c1.
What is the InChIKey of 2-[[cyano-(3-fluorophenyl)methyl]-methylamino]acetic acid?
The InChIKey is HKWXSUMKMGUITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O2/c1-14(7-11(15)16)10(6-13)8-3-2-4-9(12)5-8/h2-5,10H,7H2,1H3,(H,15,16).
What are the key properties of 2-[[cyano-(3-fluorophenyl)methyl]-methylamino]acetic acid?
2-[[cyano-(3-fluorophenyl)methyl]-methylamino]acetic acid has a molecular weight of 222.22 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyano-(3-fluorophenyl)methyl]-methylamino]acetic acid is sourced from PubChem (CID 84757516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).