3-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]phenyl]-2-methylpropanoic acid

C15H22FNO2 — CID 20738061

IUPAC3-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(F)c(CN(C)C(C)C)c1)C(=O)O
InChIInChI=1S/C15H22FNO2/c1-10(2)17(4)9-13-8-12(5-6-14(13)16)7-11(3)15(18)19/h5-6,8,10-11H,7,9H2,1-4H3,(H,18,19)
InChIKeyYXKQZDGCWMMATI-UHFFFAOYSA-N
MW267.34 g/mol
LogP2.93
Rot. Bonds6

About 3-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]phenyl]-2-methylpropanoic acid

3-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]phenyl]-2-methylpropanoic acid (PubChem CID 20738061) has the molecular formula C15H22FNO2 and a molecular weight of 267.34 g/mol. Its IUPAC name is 3-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]phenyl]-2-methylpropanoic acid
PubChem CID20738061
Molecular FormulaC15H22FNO2
Molecular Weight267.34 g/mol
Exact Mass267.16
IUPAC Name3-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(F)c(CN(C)C(C)C)c1)C(=O)O
InChIInChI=1S/C15H22FNO2/c1-10(2)17(4)9-13-8-12(5-6-14(13)16)7-11(3)15(18)19/h5-6,8,10-11H,7,9H2,1-4H3,(H,18,19)
InChIKeyYXKQZDGCWMMATI-UHFFFAOYSA-N
XLogP2.93
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]phenyl]-2-methylpropanoic acid (CID 20738061) is 3-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]phenyl]-2-methylpropanoic acid is CC(Cc1ccc(F)c(CN(C)C(C)C)c1)C(=O)O.
What is the InChIKey of 3-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]phenyl]-2-methylpropanoic acid?
The InChIKey is YXKQZDGCWMMATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO2/c1-10(2)17(4)9-13-8-12(5-6-14(13)16)7-11(3)15(18)19/h5-6,8,10-11H,7,9H2,1-4H3,(H,18,19).
What are the key properties of 3-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]phenyl]-2-methylpropanoic acid?
3-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]phenyl]-2-methylpropanoic acid has a molecular weight of 267.34 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 20738061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).