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

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Related Compounds

3-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]benzoic acid
CID 63072987
4-[(dimethylamino)methyl]-3-fluorobenzoic acid
CID 63068051
4-[[(2-bromophenyl)methyl-methylamino]methyl]-3-fluorobenzoic acid
CID 63074188
3-fluoro-4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]benzoic acid
CID 63069441
3-fluoro-4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]benzoic acid
CID 63073186
4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-fluorobenzoic acid
CID 63075063
3-fluoro-4-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]benzoic acid
CID 63075070
3-fluoro-4-[[methyl-[(1-methyltriazol-4-yl)methyl]amino]methyl]benzoic acid
CID 167744989
4-[(2R)-2-aminopropyl]-3-fluorobenzoic acid
CID 90925174
3-[(2,4-difluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 62197976
3-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-N-methylbutan-1-amine
CID 114859419
3-fluoro-4-(2-methyl-3-oxopropyl)benzoic acid
CID 91884220

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).