5-(3,5-dimethylpiperidin-1-yl)-2-fluoro-4-nitrobenzoic acid

C14H17FN2O4 — CID 104699587

IUPAC5-(3,5-dimethylpiperidin-1-yl)-2-fluoro-4-nitrobenzoic acid
SMILESCC1CC(C)CN(c2cc(C(=O)O)c(F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H17FN2O4/c1-8-3-9(2)7-16(6-8)12-4-10(14(18)19)11(15)5-13(12)17(20)21/h4-5,8-9H,3,6-7H2,1-2H3,(H,18,19)
InChIKeyQJLUURHJIMQWNA-UHFFFAOYSA-N
MW296.30 g/mol
LogP2.91
Rot. Bonds3

About 5-(3,5-dimethylpiperidin-1-yl)-2-fluoro-4-nitrobenzoic acid

5-(3,5-dimethylpiperidin-1-yl)-2-fluoro-4-nitrobenzoic acid (PubChem CID 104699587) has the molecular formula C14H17FN2O4 and a molecular weight of 296.30 g/mol. Its IUPAC name is 5-(3,5-dimethylpiperidin-1-yl)-2-fluoro-4-nitrobenzoic acid.

Molecular Properties

Compound Name5-(3,5-dimethylpiperidin-1-yl)-2-fluoro-4-nitrobenzoic acid
PubChem CID104699587
Molecular FormulaC14H17FN2O4
Molecular Weight296.30 g/mol
Exact Mass296.12
IUPAC Name5-(3,5-dimethylpiperidin-1-yl)-2-fluoro-4-nitrobenzoic acid
SMILESCC1CC(C)CN(c2cc(C(=O)O)c(F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H17FN2O4/c1-8-3-9(2)7-16(6-8)12-4-10(14(18)19)11(15)5-13(12)17(20)21/h4-5,8-9H,3,6-7H2,1-2H3,(H,18,19)
InChIKeyQJLUURHJIMQWNA-UHFFFAOYSA-N
XLogP2.91
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-5-(4-methylpiperidin-1-yl)-4-nitrobenzoic acid
CID 104699506
2-fluoro-5-morpholin-4-yl-4-nitrobenzoic acid
CID 104699515
2-fluoro-5-(4-methyl-1,4-diazepan-1-yl)-4-nitrobenzoic acid
CID 104699617
4-fluoro-5-(4-hydroxy-3-methylpiperidin-1-yl)-2-nitrobenzoic acid
CID 114678900
4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-nitrobenzene-1,2-dicarbonitrile
CID 40560319
4-bromo-1-fluoro-2-nitrobenzene;1-(4-bromo-2-nitrophenyl)-3,5-dimethylpiperidine
CID 159465334
(3S,5S)-1-(2,4-dinitrophenyl)-3,5-dimethylpiperidine
CID 7275416
(3S,5R)-1-(4-methoxy-2-nitrophenyl)-3,5-dimethylpiperidine
CID 99966439
methyl 2-fluoro-5-(4-hydroxypiperidin-1-yl)-4-nitrobenzoate
CID 104699591
methyl 5-(3-aminopiperidin-1-yl)-2-fluoro-4-nitrobenzoate
CID 104699761
1-[2-fluoro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]-4-methylpiperazine
CID 58638493
(3-amino-5-methylpiperidin-1-yl)-(4,5-difluoro-2-nitrophenyl)methanone
CID 79990736

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethylpiperidin-1-yl)-2-fluoro-4-nitrobenzoic acid?
The IUPAC name of 5-(3,5-dimethylpiperidin-1-yl)-2-fluoro-4-nitrobenzoic acid (CID 104699587) is 5-(3,5-dimethylpiperidin-1-yl)-2-fluoro-4-nitrobenzoic acid.
What is the SMILES notation for 5-(3,5-dimethylpiperidin-1-yl)-2-fluoro-4-nitrobenzoic acid?
The canonical SMILES for 5-(3,5-dimethylpiperidin-1-yl)-2-fluoro-4-nitrobenzoic acid is CC1CC(C)CN(c2cc(C(=O)O)c(F)cc2[N+](=O)[O-])C1.
What is the InChIKey of 5-(3,5-dimethylpiperidin-1-yl)-2-fluoro-4-nitrobenzoic acid?
The InChIKey is QJLUURHJIMQWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O4/c1-8-3-9(2)7-16(6-8)12-4-10(14(18)19)11(15)5-13(12)17(20)21/h4-5,8-9H,3,6-7H2,1-2H3,(H,18,19).
What are the key properties of 5-(3,5-dimethylpiperidin-1-yl)-2-fluoro-4-nitrobenzoic acid?
5-(3,5-dimethylpiperidin-1-yl)-2-fluoro-4-nitrobenzoic acid has a molecular weight of 296.30 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethylpiperidin-1-yl)-2-fluoro-4-nitrobenzoic acid is sourced from PubChem (CID 104699587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).