2-fluoro-5-[(propan-2-ylamino)methyl]benzoic acid

C11H14FNO2 — CID 117222086

IUPAC2-fluoro-5-[(propan-2-ylamino)methyl]benzoic acid
SMILESCC(C)NCc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C11H14FNO2/c1-7(2)13-6-8-3-4-10(12)9(5-8)11(14)15/h3-5,7,13H,6H2,1-2H3,(H,14,15)
InChIKeyLOPHJNUCQJJSPO-UHFFFAOYSA-N
MW211.24 g/mol
LogP2.02
Rot. Bonds4

About 2-fluoro-5-[(propan-2-ylamino)methyl]benzoic acid

2-fluoro-5-[(propan-2-ylamino)methyl]benzoic acid (PubChem CID 117222086) has the molecular formula C11H14FNO2 and a molecular weight of 211.24 g/mol. Its IUPAC name is 2-fluoro-5-[(propan-2-ylamino)methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[(propan-2-ylamino)methyl]benzoic acid
PubChem CID117222086
Molecular FormulaC11H14FNO2
Molecular Weight211.24 g/mol
Exact Mass211.10
IUPAC Name2-fluoro-5-[(propan-2-ylamino)methyl]benzoic acid
SMILESCC(C)NCc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C11H14FNO2/c1-7(2)13-6-8-3-4-10(12)9(5-8)11(14)15/h3-5,7,13H,6H2,1-2H3,(H,14,15)
InChIKeyLOPHJNUCQJJSPO-UHFFFAOYSA-N
XLogP2.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-methoxy-4-[(propan-2-ylamino)methyl]benzoic acid
CID 117220706
2-fluoro-4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid
CID 106700211
(2S)-2-[(3,4-difluorophenyl)methylamino]propanoic acid
CID 83195012
5-(chloromethyl)-2-fluorobenzoic acid
CID 112692924
4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoic acid
CID 106700240
1-[4-[2-fluoro-5-[(propan-2-ylamino)methyl]phenyl]piperazin-1-yl]ethanone
CID 84753773
4-[(1-cyclopropylethylamino)methyl]-2-fluorobenzoic acid
CID 106699722
2-fluoro-4-[(1-phenylpropan-2-ylamino)methyl]benzoic acid
CID 106700029
2-fluoro-N,N-dimethyl-5-[(propan-2-ylamino)methyl]aniline
CID 84753813
5-(2,2-dimethylpropyl)-2-fluorobenzoic acid
CID 115026901
3-[2-fluoro-5-[(propan-2-ylamino)methyl]-N-propylanilino]propanoic acid
CID 84754015
2-fluoro-5-(2-hydroxyethyl)benzoic acid
CID 2774487

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(propan-2-ylamino)methyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[(propan-2-ylamino)methyl]benzoic acid (CID 117222086) is 2-fluoro-5-[(propan-2-ylamino)methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[(propan-2-ylamino)methyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[(propan-2-ylamino)methyl]benzoic acid is CC(C)NCc1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 2-fluoro-5-[(propan-2-ylamino)methyl]benzoic acid?
The InChIKey is LOPHJNUCQJJSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO2/c1-7(2)13-6-8-3-4-10(12)9(5-8)11(14)15/h3-5,7,13H,6H2,1-2H3,(H,14,15).
What are the key properties of 2-fluoro-5-[(propan-2-ylamino)methyl]benzoic acid?
2-fluoro-5-[(propan-2-ylamino)methyl]benzoic acid has a molecular weight of 211.24 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(propan-2-ylamino)methyl]benzoic acid is sourced from PubChem (CID 117222086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).