3-fluoro-4-(3,3,4-trimethylpiperidine-1-carbonyl)benzoic acid

C16H20FNO3 — CID 120552843

IUPAC3-fluoro-4-(3,3,4-trimethylpiperidine-1-carbonyl)benzoic acid
SMILESCC1CCN(C(=O)c2ccc(C(=O)O)cc2F)CC1(C)C
InChIInChI=1S/C16H20FNO3/c1-10-6-7-18(9-16(10,2)3)14(19)12-5-4-11(15(20)21)8-13(12)17/h4-5,8,10H,6-7,9H2,1-3H3,(H,20,21)
InChIKeyIVNKRCFMCZTDTM-UHFFFAOYSA-N
MW293.34 g/mol
LogP3.03
Rot. Bonds2

About 3-fluoro-4-(3,3,4-trimethylpiperidine-1-carbonyl)benzoic acid

3-fluoro-4-(3,3,4-trimethylpiperidine-1-carbonyl)benzoic acid (PubChem CID 120552843) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is 3-fluoro-4-(3,3,4-trimethylpiperidine-1-carbonyl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(3,3,4-trimethylpiperidine-1-carbonyl)benzoic acid
PubChem CID120552843
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Name3-fluoro-4-(3,3,4-trimethylpiperidine-1-carbonyl)benzoic acid
SMILESCC1CCN(C(=O)c2ccc(C(=O)O)cc2F)CC1(C)C
InChIInChI=1S/C16H20FNO3/c1-10-6-7-18(9-16(10,2)3)14(19)12-5-4-11(15(20)21)8-13(12)17/h4-5,8,10H,6-7,9H2,1-3H3,(H,20,21)
InChIKeyIVNKRCFMCZTDTM-UHFFFAOYSA-N
XLogP3.03
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,3,4-trimethylpiperidine-1-carbonyl)pyridine-4-carboxylic acid
CID 122056218
(4-amino-3,3-dimethylpiperidin-1-yl)-(2,4-difluorophenyl)methanone
CID 115276649
(4-amino-3,3-dimethylpiperidin-1-yl)-(3,4-difluorophenyl)methanone;hydrochloride
CID 120814455
(4-amino-3,3-dimethylpiperidin-1-yl)-(2,5-difluorophenyl)methanone
CID 115276648
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-fluoro-4-(4-methoxyphenyl)phenyl]methanone
CID 120816532
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-fluoro-4-(4-methoxyphenyl)phenyl]methanone;hydrochloride
CID 120816531
(2,4-difluorophenyl)-(4-methylpiperidin-1-yl)methanone
CID 588075
4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-2-fluorobenzenesulfonamide;hydrochloride
CID 120818154
[(4R)-3,3-dimethyl-4-(trifluoromethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 99795437
(4-amino-3,3-dimethylpiperidin-1-yl)-(2,4-dichlorophenyl)methanone
CID 120817946
(4-amino-3,3-dimethylpiperidin-1-yl)-(5-fluoro-2-methylphenyl)methanone
CID 120815954
(5-bromo-2-fluorophenyl)-(4-hydroxy-3,3-dimethylpiperidin-1-yl)methanone
CID 115276511

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(3,3,4-trimethylpiperidine-1-carbonyl)benzoic acid?
The IUPAC name of 3-fluoro-4-(3,3,4-trimethylpiperidine-1-carbonyl)benzoic acid (CID 120552843) is 3-fluoro-4-(3,3,4-trimethylpiperidine-1-carbonyl)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(3,3,4-trimethylpiperidine-1-carbonyl)benzoic acid?
The canonical SMILES for 3-fluoro-4-(3,3,4-trimethylpiperidine-1-carbonyl)benzoic acid is CC1CCN(C(=O)c2ccc(C(=O)O)cc2F)CC1(C)C.
What is the InChIKey of 3-fluoro-4-(3,3,4-trimethylpiperidine-1-carbonyl)benzoic acid?
The InChIKey is IVNKRCFMCZTDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO3/c1-10-6-7-18(9-16(10,2)3)14(19)12-5-4-11(15(20)21)8-13(12)17/h4-5,8,10H,6-7,9H2,1-3H3,(H,20,21).
What are the key properties of 3-fluoro-4-(3,3,4-trimethylpiperidine-1-carbonyl)benzoic acid?
3-fluoro-4-(3,3,4-trimethylpiperidine-1-carbonyl)benzoic acid has a molecular weight of 293.34 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(3,3,4-trimethylpiperidine-1-carbonyl)benzoic acid is sourced from PubChem (CID 120552843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).