3-[(2-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid

C12H16FNO2 — CID 61412681

IUPAC3-[(2-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)Cc1ccccc1F)C(=O)O
InChIInChI=1S/C12H16FNO2/c1-9(12(15)16)7-14(2)8-10-5-3-4-6-11(10)13/h3-6,9H,7-8H2,1-2H3,(H,15,16)
InChIKeyBOPZGJTXDNREDG-UHFFFAOYSA-N
MW225.26 g/mol
LogP1.98
Rot. Bonds5

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

3-[(2-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid (PubChem CID 61412681) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid
PubChem CID61412681
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Name3-[(2-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)Cc1ccccc1F)C(=O)O
InChIInChI=1S/C12H16FNO2/c1-9(12(15)16)7-14(2)8-10-5-3-4-6-11(10)13/h3-6,9H,7-8H2,1-2H3,(H,15,16)
InChIKeyBOPZGJTXDNREDG-UHFFFAOYSA-N
XLogP1.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2,4-difluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 62197976
3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]-2-methylpropanoic acid
CID 82327791
3-[2-carboxyethyl-[(2-fluorophenyl)methyl]amino]-2-methylpropanoic acid
CID 82327787
3-[(2,4-dihydroxyphenyl)methyl-methylamino]-2-methylpropanoic acid
CID 65067189
3-[(2,5-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 65316606
1-chloro-3-[(2-fluorophenyl)methyl-methylamino]propan-2-ol
CID 112561326
(2-fluorophenyl)methyl-methylcarbamic acid
CID 115171049
2-[[(2-fluorophenyl)methyl-methylcarbamoyl]-methylamino]propanoic acid
CID 62638125
propan-2-yl 2-[(2-fluorophenyl)methyl-methylamino]acetate
CID 54940308
3-[1H-indol-3-ylmethyl(methyl)amino]-2-methylpropanoic acid
CID 65067496
3-[[5-(2,6-difluorophenyl)furan-2-yl]methyl-methylamino]-2-methylpropanoic acid
CID 122046913
N-[(2-fluorophenyl)methyl]-2,2-dimethoxy-N-methylethanamine
CID 66224055

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(2-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid (CID 61412681) is 3-[(2-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(2-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid is CC(CN(C)Cc1ccccc1F)C(=O)O.
What is the InChIKey of 3-[(2-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid?
The InChIKey is BOPZGJTXDNREDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-9(12(15)16)7-14(2)8-10-5-3-4-6-11(10)13/h3-6,9H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 3-[(2-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid?
3-[(2-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid has a molecular weight of 225.26 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 61412681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).