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

C12H16FNO2 — CID 116959736

IUPAC2-[(3-fluorophenyl)-(methylamino)methyl]butanoic acid
SMILESCCC(C(=O)O)C(NC)c1cccc(F)c1
InChIInChI=1S/C12H16FNO2/c1-3-10(12(15)16)11(14-2)8-5-4-6-9(13)7-8/h4-7,10-11,14H,3H2,1-2H3,(H,15,16)
InChIKeyLLZCKBWINROPAW-UHFFFAOYSA-N
MW225.26 g/mol
LogP2.20
Rot. Bonds5

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

2-[(3-fluorophenyl)-(methylamino)methyl]butanoic acid (PubChem CID 116959736) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)-(methylamino)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(3-fluorophenyl)-(methylamino)methyl]butanoic acid
PubChem CID116959736
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Name2-[(3-fluorophenyl)-(methylamino)methyl]butanoic acid
SMILESCCC(C(=O)O)C(NC)c1cccc(F)c1
InChIInChI=1S/C12H16FNO2/c1-3-10(12(15)16)11(14-2)8-5-4-6-9(13)7-8/h4-7,10-11,14H,3H2,1-2H3,(H,15,16)
InChIKeyLLZCKBWINROPAW-UHFFFAOYSA-N
XLogP2.20
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]butanoic acid
CID 116959679
2-[(5-bromo-2-fluorophenyl)-(methylamino)methyl]butanoic acid
CID 116959731
2,2-diethoxy-1-(3-fluorophenyl)-N-methylethanamine
CID 79496374
(1R)-1-(3-fluorophenyl)-N-methylpropan-1-amine
CID 93312415
2-[methylamino(1H-pyrrol-3-yl)methyl]butanoic acid
CID 116959709
5-(3-fluorophenyl)-5-(methylamino)pentan-2-one
CID 116956231
2-[3-(3-fluorophenyl)butanoylamino]butanoic acid
CID 119223317
2-cyclopropyl-1-(3-fluorophenyl)-N-methylpropan-1-amine
CID 115792103
1-(3-fluorophenyl)-N-methyl-2-propan-2-ylpropane-1,3-diamine
CID 116960290
2-ethoxy-2-(3-fluorophenyl)acetic acid
CID 68560749
3-(3-fluorophenyl)-N-methylpentan-2-amine
CID 114873130
(2R,3R)-3-(3-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2762301

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)-(methylamino)methyl]butanoic acid?
The IUPAC name of 2-[(3-fluorophenyl)-(methylamino)methyl]butanoic acid (CID 116959736) is 2-[(3-fluorophenyl)-(methylamino)methyl]butanoic acid.
What is the SMILES notation for 2-[(3-fluorophenyl)-(methylamino)methyl]butanoic acid?
The canonical SMILES for 2-[(3-fluorophenyl)-(methylamino)methyl]butanoic acid is CCC(C(=O)O)C(NC)c1cccc(F)c1.
What is the InChIKey of 2-[(3-fluorophenyl)-(methylamino)methyl]butanoic acid?
The InChIKey is LLZCKBWINROPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-3-10(12(15)16)11(14-2)8-5-4-6-9(13)7-8/h4-7,10-11,14H,3H2,1-2H3,(H,15,16).
What are the key properties of 2-[(3-fluorophenyl)-(methylamino)methyl]butanoic acid?
2-[(3-fluorophenyl)-(methylamino)methyl]butanoic acid has a molecular weight of 225.26 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)-(methylamino)methyl]butanoic acid is sourced from PubChem (CID 116959736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).