5-amino-2-fluoro-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzoic acid

C14H19FN2O4 — CID 114947704

IUPAC5-amino-2-fluoro-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzoic acid
SMILESCN(CC1(O)CCOCC1)c1cc(F)c(C(=O)O)cc1N
InChIInChI=1S/C14H19FN2O4/c1-17(8-14(20)2-4-21-5-3-14)12-7-10(15)9(13(18)19)6-11(12)16/h6-7,20H,2-5,8,16H2,1H3,(H,18,19)
InChIKeyJSFGCKGGBYHZIQ-UHFFFAOYSA-N
MW298.31 g/mol
LogP1.08
Rot. Bonds4

About 5-amino-2-fluoro-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzoic acid

5-amino-2-fluoro-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzoic acid (PubChem CID 114947704) has the molecular formula C14H19FN2O4 and a molecular weight of 298.31 g/mol. Its IUPAC name is 5-amino-2-fluoro-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzoic acid.

Molecular Properties

Compound Name5-amino-2-fluoro-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzoic acid
PubChem CID114947704
Molecular FormulaC14H19FN2O4
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name5-amino-2-fluoro-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzoic acid
SMILESCN(CC1(O)CCOCC1)c1cc(F)c(C(=O)O)cc1N
InChIInChI=1S/C14H19FN2O4/c1-17(8-14(20)2-4-21-5-3-14)12-7-10(15)9(13(18)19)6-11(12)16/h6-7,20H,2-5,8,16H2,1H3,(H,18,19)
InChIKeyJSFGCKGGBYHZIQ-UHFFFAOYSA-N
XLogP1.08
TPSA96.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(2-amino-3-fluoro-N-methylanilino)methyl]oxan-4-ol
CID 114947799
4-[[2-amino-N-methyl-4-(trifluoromethyl)anilino]methyl]oxan-4-ol
CID 114947569
4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-methylbenzoic acid
CID 114949896
5-amino-2-fluoro-4-[methyl(oxolan-3-yl)amino]benzoic acid
CID 113394278
4-[(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)methyl]oxan-4-ol
CID 103553535
4-[[4-(1-aminoethyl)-2-fluoro-N-methylanilino]methyl]oxan-4-ol
CID 114950051
4-[(3-amino-N,2-dimethylanilino)methyl]oxan-4-ol
CID 114947739
4-[[4-(aminomethyl)-2,6-difluoro-N-methylanilino]methyl]oxan-4-ol
CID 114947947
4-[[4-amino-N-methyl-2-(trifluoromethyl)anilino]methyl]oxan-4-ol
CID 114947800
4-[[4-fluoro-2-[(1S)-1-hydroxyethyl]-N,5-dimethylanilino]methyl]oxan-4-ol
CID 104985520
1-(2,4-difluorophenyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanone
CID 114950493
5-amino-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]pyridine-3-carboxamide
CID 114947788

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-fluoro-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzoic acid?
The IUPAC name of 5-amino-2-fluoro-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzoic acid (CID 114947704) is 5-amino-2-fluoro-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzoic acid.
What is the SMILES notation for 5-amino-2-fluoro-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzoic acid?
The canonical SMILES for 5-amino-2-fluoro-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzoic acid is CN(CC1(O)CCOCC1)c1cc(F)c(C(=O)O)cc1N.
What is the InChIKey of 5-amino-2-fluoro-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzoic acid?
The InChIKey is JSFGCKGGBYHZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O4/c1-17(8-14(20)2-4-21-5-3-14)12-7-10(15)9(13(18)19)6-11(12)16/h6-7,20H,2-5,8,16H2,1H3,(H,18,19).
What are the key properties of 5-amino-2-fluoro-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzoic acid?
5-amino-2-fluoro-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzoic acid has a molecular weight of 298.31 g/mol, XLogP of 1.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-fluoro-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzoic acid is sourced from PubChem (CID 114947704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).