2-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]benzoic acid

C14H20FNO2 — CID 106699088

IUPAC2-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]benzoic acid
SMILESCC(C)C(C)N(C)Cc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C14H20FNO2/c1-9(2)10(3)16(4)8-11-5-6-12(14(17)18)13(15)7-11/h5-7,9-10H,8H2,1-4H3,(H,17,18)
InChIKeyXAGFCYAYEBQYRL-UHFFFAOYSA-N
MW253.32 g/mol
LogP3.00
Rot. Bonds5

About 2-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]benzoic acid

2-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]benzoic acid (PubChem CID 106699088) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]benzoic acid
PubChem CID106699088
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Name2-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]benzoic acid
SMILESCC(C)C(C)N(C)Cc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C14H20FNO2/c1-9(2)10(3)16(4)8-11-5-6-12(14(17)18)13(15)7-11/h5-7,9-10H,8H2,1-4H3,(H,17,18)
InChIKeyXAGFCYAYEBQYRL-UHFFFAOYSA-N
XLogP3.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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

2,6-difluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]phenol
CID 82976577
2-fluoro-4-[[methyl(propyl)amino]methyl]benzoic acid
CID 106699067
2-fluoro-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 106699049
4-[[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]methyl]-2-fluorobenzoic acid
CID 106699221
2-fluoro-4-(propan-2-yloxymethyl)benzoic acid
CID 106698299
N-[(3-bromo-4-fluorophenyl)methyl]-N,3-dimethylbutan-2-amine
CID 55138167
4-[[ethyl(2-ethylbutyl)amino]methyl]-2-fluorobenzoic acid
CID 106699154
2-fluoro-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzoic acid
CID 106699173
2-fluoro-4-(propan-2-ylsulfinylmethyl)benzoic acid
CID 106700633
2-fluoro-4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid
CID 106700211
4-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]-2-fluorobenzoic acid
CID 106699219
4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-fluorobenzoic acid
CID 106699183

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]benzoic acid (CID 106699088) is 2-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]benzoic acid is CC(C)C(C)N(C)Cc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]benzoic acid?
The InChIKey is XAGFCYAYEBQYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-9(2)10(3)16(4)8-11-5-6-12(14(17)18)13(15)7-11/h5-7,9-10H,8H2,1-4H3,(H,17,18).
What are the key properties of 2-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]benzoic acid?
2-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]benzoic acid has a molecular weight of 253.32 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 106699088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).