4,5-difluoro-2-(4-hydroxy-4-methylpiperidine-1-carbonyl)benzoic acid

C14H15F2NO4 — CID 81095842

IUPAC4,5-difluoro-2-(4-hydroxy-4-methylpiperidine-1-carbonyl)benzoic acid
SMILESCC1(O)CCN(C(=O)c2cc(F)c(F)cc2C(=O)O)CC1
InChIInChI=1S/C14H15F2NO4/c1-14(21)2-4-17(5-3-14)12(18)8-6-10(15)11(16)7-9(8)13(19)20/h6-7,21H,2-5H2,1H3,(H,19,20)
InChIKeyBNBBGBODOSCDAF-UHFFFAOYSA-N
MW299.27 g/mol
LogP1.65
Rot. Bonds2

About 4,5-difluoro-2-(4-hydroxy-4-methylpiperidine-1-carbonyl)benzoic acid

4,5-difluoro-2-(4-hydroxy-4-methylpiperidine-1-carbonyl)benzoic acid (PubChem CID 81095842) has the molecular formula C14H15F2NO4 and a molecular weight of 299.27 g/mol. Its IUPAC name is 4,5-difluoro-2-(4-hydroxy-4-methylpiperidine-1-carbonyl)benzoic acid.

Molecular Properties

Compound Name4,5-difluoro-2-(4-hydroxy-4-methylpiperidine-1-carbonyl)benzoic acid
PubChem CID81095842
Molecular FormulaC14H15F2NO4
Molecular Weight299.27 g/mol
Exact Mass299.10
IUPAC Name4,5-difluoro-2-(4-hydroxy-4-methylpiperidine-1-carbonyl)benzoic acid
SMILESCC1(O)CCN(C(=O)c2cc(F)c(F)cc2C(=O)O)CC1
InChIInChI=1S/C14H15F2NO4/c1-14(21)2-4-17(5-3-14)12(18)8-6-10(15)11(16)7-9(8)13(19)20/h6-7,21H,2-5H2,1H3,(H,19,20)
InChIKeyBNBBGBODOSCDAF-UHFFFAOYSA-N
XLogP1.65
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2-fluoro-4-methylphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 70215265
(5-amino-2-bromo-4-fluorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 81096176
(2,4-difluoro-5-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406836
(2,6-difluorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80707647
(5-chloro-2-methylphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 115532894
(4-amino-2-fluorophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103354971
(5-amino-2-fluorophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103355036
(2-fluoro-4-methoxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404168
(2,4-dihydroxyphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 81103134
(2-bromo-4-chlorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103766520
(2-fluoro-5-nitrophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404180
(5-amino-2-chlorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 81096342

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-(4-hydroxy-4-methylpiperidine-1-carbonyl)benzoic acid?
The IUPAC name of 4,5-difluoro-2-(4-hydroxy-4-methylpiperidine-1-carbonyl)benzoic acid (CID 81095842) is 4,5-difluoro-2-(4-hydroxy-4-methylpiperidine-1-carbonyl)benzoic acid.
What is the SMILES notation for 4,5-difluoro-2-(4-hydroxy-4-methylpiperidine-1-carbonyl)benzoic acid?
The canonical SMILES for 4,5-difluoro-2-(4-hydroxy-4-methylpiperidine-1-carbonyl)benzoic acid is CC1(O)CCN(C(=O)c2cc(F)c(F)cc2C(=O)O)CC1.
What is the InChIKey of 4,5-difluoro-2-(4-hydroxy-4-methylpiperidine-1-carbonyl)benzoic acid?
The InChIKey is BNBBGBODOSCDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO4/c1-14(21)2-4-17(5-3-14)12(18)8-6-10(15)11(16)7-9(8)13(19)20/h6-7,21H,2-5H2,1H3,(H,19,20).
What are the key properties of 4,5-difluoro-2-(4-hydroxy-4-methylpiperidine-1-carbonyl)benzoic acid?
4,5-difluoro-2-(4-hydroxy-4-methylpiperidine-1-carbonyl)benzoic acid has a molecular weight of 299.27 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-(4-hydroxy-4-methylpiperidine-1-carbonyl)benzoic acid is sourced from PubChem (CID 81095842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).