3-[(3-fluorophenyl)methyl]-4-(methylamino)butanoic acid

C12H16FNO2 — CID 155217766

IUPAC3-[(3-fluorophenyl)methyl]-4-(methylamino)butanoic acid
SMILESCNCC(CC(=O)O)Cc1cccc(F)c1
InChIInChI=1S/C12H16FNO2/c1-14-8-10(7-12(15)16)5-9-3-2-4-11(13)6-9/h2-4,6,10,14H,5,7-8H2,1H3,(H,15,16)
InChIKeyLAICNQALXOMUTI-UHFFFAOYSA-N
MW225.26 g/mol
LogP1.68
Rot. Bonds6

About 3-[(3-fluorophenyl)methyl]-4-(methylamino)butanoic acid

3-[(3-fluorophenyl)methyl]-4-(methylamino)butanoic acid (PubChem CID 155217766) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl]-4-(methylamino)butanoic acid.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl]-4-(methylamino)butanoic acid
PubChem CID155217766
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Name3-[(3-fluorophenyl)methyl]-4-(methylamino)butanoic acid
SMILESCNCC(CC(=O)O)Cc1cccc(F)c1
InChIInChI=1S/C12H16FNO2/c1-14-8-10(7-12(15)16)5-9-3-2-4-11(13)6-9/h2-4,6,10,14H,5,7-8H2,1H3,(H,15,16)
InChIKeyLAICNQALXOMUTI-UHFFFAOYSA-N
XLogP1.68
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-fluorophenyl)methyl]-N-methyl-3-(4-methylphenyl)propan-1-amine
CID 62515206
2-[(3-fluorophenyl)methyl]-3-(furan-3-yl)-N-methylpropan-1-amine
CID 83182297
(2R)-2-[(3-fluorophenyl)methyl]butanedioic acid
CID 96723137
5-ethylsulfonyl-2-[(3-fluorophenyl)methyl]-N-methylpentan-1-amine
CID 65097069
3-[[4-(3-fluorophenyl)-3-methylbutanoyl]amino]butanoic acid
CID 119347966
4-tert-butylsulfonyl-2-[(3-fluorophenyl)methyl]-N-methylbutan-1-amine
CID 106729730
(2S)-3-(3-fluorophenyl)-2-(methylamino)propanoic acid;sulfane
CID 158527905
2-[(3-chloro-2-fluorophenyl)methyl]-3-(3-fluorophenyl)-N-methylpropan-1-amine
CID 102858686
2-[(3,5-difluorophenyl)methyl]-N-methyl-3-(3-methylphenyl)propan-1-amine
CID 105408067
3-(3-fluorophenyl)-2-(2-hydroxypropanoylamino)propanoic acid
CID 176961732
2-[[4-(3-fluorophenyl)-3-methylbutanoyl]amino]acetic acid
CID 119350465
2-[(3-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-methylpropan-1-amine
CID 62516456

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methyl]-4-(methylamino)butanoic acid?
The IUPAC name of 3-[(3-fluorophenyl)methyl]-4-(methylamino)butanoic acid (CID 155217766) is 3-[(3-fluorophenyl)methyl]-4-(methylamino)butanoic acid.
What is the SMILES notation for 3-[(3-fluorophenyl)methyl]-4-(methylamino)butanoic acid?
The canonical SMILES for 3-[(3-fluorophenyl)methyl]-4-(methylamino)butanoic acid is CNCC(CC(=O)O)Cc1cccc(F)c1.
What is the InChIKey of 3-[(3-fluorophenyl)methyl]-4-(methylamino)butanoic acid?
The InChIKey is LAICNQALXOMUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-14-8-10(7-12(15)16)5-9-3-2-4-11(13)6-9/h2-4,6,10,14H,5,7-8H2,1H3,(H,15,16).
What are the key properties of 3-[(3-fluorophenyl)methyl]-4-(methylamino)butanoic acid?
3-[(3-fluorophenyl)methyl]-4-(methylamino)butanoic acid has a molecular weight of 225.26 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methyl]-4-(methylamino)butanoic acid is sourced from PubChem (CID 155217766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).