3-fluoro-4-[[methyl(3-methylbutyl)amino]methyl]benzoic acid

C14H20FNO2 — CID 63074035

IUPAC3-fluoro-4-[[methyl(3-methylbutyl)amino]methyl]benzoic acid
SMILESCC(C)CCN(C)Cc1ccc(C(=O)O)cc1F
InChIInChI=1S/C14H20FNO2/c1-10(2)6-7-16(3)9-12-5-4-11(14(17)18)8-13(12)15/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyYVRUVBFTRZPZEL-UHFFFAOYSA-N
MW253.32 g/mol
LogP3.00
Rot. Bonds6

About 3-fluoro-4-[[methyl(3-methylbutyl)amino]methyl]benzoic acid

3-fluoro-4-[[methyl(3-methylbutyl)amino]methyl]benzoic acid (PubChem CID 63074035) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-fluoro-4-[[methyl(3-methylbutyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[[methyl(3-methylbutyl)amino]methyl]benzoic acid
PubChem CID63074035
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Name3-fluoro-4-[[methyl(3-methylbutyl)amino]methyl]benzoic acid
SMILESCC(C)CCN(C)Cc1ccc(C(=O)O)cc1F
InChIInChI=1S/C14H20FNO2/c1-10(2)6-7-16(3)9-12-5-4-11(14(17)18)8-13(12)15/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyYVRUVBFTRZPZEL-UHFFFAOYSA-N
XLogP3.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-fluoro-4-[[methyl(3-methylbutyl)amino]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[methyl(3-methylbutyl)amino]methyl]benzoic acid?
The IUPAC name of 3-fluoro-4-[[methyl(3-methylbutyl)amino]methyl]benzoic acid (CID 63074035) is 3-fluoro-4-[[methyl(3-methylbutyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[[methyl(3-methylbutyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[[methyl(3-methylbutyl)amino]methyl]benzoic acid is CC(C)CCN(C)Cc1ccc(C(=O)O)cc1F.
What is the InChIKey of 3-fluoro-4-[[methyl(3-methylbutyl)amino]methyl]benzoic acid?
The InChIKey is YVRUVBFTRZPZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-10(2)6-7-16(3)9-12-5-4-11(14(17)18)8-13(12)15/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,18).
What are the key properties of 3-fluoro-4-[[methyl(3-methylbutyl)amino]methyl]benzoic acid?
3-fluoro-4-[[methyl(3-methylbutyl)amino]methyl]benzoic acid has a molecular weight of 253.32 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[methyl(3-methylbutyl)amino]methyl]benzoic acid is sourced from PubChem (CID 63074035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).