4-(2-formylphenoxy)-3-(trifluoromethyl)piperidine-1-carboxylic acid

C14H14F3NO4 — CID 174806304

IUPAC4-(2-formylphenoxy)-3-(trifluoromethyl)piperidine-1-carboxylic acid
SMILESO=Cc1ccccc1OC1CCN(C(=O)O)CC1C(F)(F)F
InChIInChI=1S/C14H14F3NO4/c15-14(16,17)10-7-18(13(20)21)6-5-12(10)22-11-4-2-1-3-9(11)8-19/h1-4,8,10,12H,5-7H2,(H,20,21)
InChIKeyGJQGYGAMVKIYEC-UHFFFAOYSA-N
MW317.26 g/mol
LogP2.81
Rot. Bonds3

About 4-(2-formylphenoxy)-3-(trifluoromethyl)piperidine-1-carboxylic acid

4-(2-formylphenoxy)-3-(trifluoromethyl)piperidine-1-carboxylic acid (PubChem CID 174806304) has the molecular formula C14H14F3NO4 and a molecular weight of 317.26 g/mol. Its IUPAC name is 4-(2-formylphenoxy)-3-(trifluoromethyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-formylphenoxy)-3-(trifluoromethyl)piperidine-1-carboxylic acid
PubChem CID174806304
Molecular FormulaC14H14F3NO4
Molecular Weight317.26 g/mol
Exact Mass317.09
IUPAC Name4-(2-formylphenoxy)-3-(trifluoromethyl)piperidine-1-carboxylic acid
SMILESO=Cc1ccccc1OC1CCN(C(=O)O)CC1C(F)(F)F
InChIInChI=1S/C14H14F3NO4/c15-14(16,17)10-7-18(13(20)21)6-5-12(10)22-11-4-2-1-3-9(11)8-19/h1-4,8,10,12H,5-7H2,(H,20,21)
InChIKeyGJQGYGAMVKIYEC-UHFFFAOYSA-N
XLogP2.81
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxybenzaldehyde
CID 167146390
2-(2-hydroxycyclopentyl)oxybenzaldehyde
CID 60886689
(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 68978029
4-(2,3-dimethylphenoxy)-3-hydroxypiperidine-1-carboxylic acid
CID 69056858
3-(5-fluoro-2-formylphenoxy)piperidine-1-carboxylic acid
CID 122512292
2-[2-(4-benzoylpiperidin-1-yl)-2-oxoethoxy]benzaldehyde
CID 134037856
(3R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-fluoropiperidine-1-carboxylic acid
CID 175815286
4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidine-1-carboxylic acid
CID 141155636
3-(trifluoromethyl)pyrrolidine-1-carboxylic acid
CID 68960717
tert-butyl (3S)-3-[(2-formylbenzoyl)-methylamino]pyrrolidine-1-carboxylate
CID 144738571
4-(2-methylsulfanylphenoxy)piperidine-1-carboxylic acid
CID 68917396
(3R,4S)-4-(benzylamino)-3-hydroxypiperidine-1-carboxylic acid;hydrochloride
CID 67928795

Frequently Asked Questions

What is the IUPAC name of 4-(2-formylphenoxy)-3-(trifluoromethyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-(2-formylphenoxy)-3-(trifluoromethyl)piperidine-1-carboxylic acid (CID 174806304) is 4-(2-formylphenoxy)-3-(trifluoromethyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(2-formylphenoxy)-3-(trifluoromethyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(2-formylphenoxy)-3-(trifluoromethyl)piperidine-1-carboxylic acid is O=Cc1ccccc1OC1CCN(C(=O)O)CC1C(F)(F)F.
What is the InChIKey of 4-(2-formylphenoxy)-3-(trifluoromethyl)piperidine-1-carboxylic acid?
The InChIKey is GJQGYGAMVKIYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO4/c15-14(16,17)10-7-18(13(20)21)6-5-12(10)22-11-4-2-1-3-9(11)8-19/h1-4,8,10,12H,5-7H2,(H,20,21).
What are the key properties of 4-(2-formylphenoxy)-3-(trifluoromethyl)piperidine-1-carboxylic acid?
4-(2-formylphenoxy)-3-(trifluoromethyl)piperidine-1-carboxylic acid has a molecular weight of 317.26 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-formylphenoxy)-3-(trifluoromethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 174806304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).